[4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride

C116H169ClN20O15S8 — CID 159515768

About [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride

[4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride (PubChem CID 159515768) has the molecular formula C116H169ClN20O15S8 and a molecular weight of 2375.74 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride
• PubChem CID: 159515768
• Molecular Formula: C116H169ClN20O15S8
• Molecular Weight: 2375.74 g/mol
• Exact Mass: 2373.05
• IUPAC Name: [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride
• SMILES: C.C.C.C.C=CC(=O)Cl.C=CC(=O)NCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.CC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCCN(C(=O)C4CCC(CN)CC4)C3)s2)o1.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCCNC3)s2)o1
• InChI: InChI=1S/C29H39N5O4S2.C27H33N5O3S2.C24H37N5O2S2.C16H24N4OS2.C13H17NO4.C3H3ClO.4CH4/c1-28(2,3)22-15-30-23(37-22)18-39-24-16-31-26(40-24)33-21-8-7-13-34(17-21)25(35)20-11-9-19(10-12-20)14-32-27(36)38-29(4,5)6;1-5-22(33)28-13-18-8-10-19(11-9-18)25(34)32-12-6-7-20(16-32)31-26-30-15-24(37-26)36-17-23-29-14-21(35-23)27(2,3)4;1-24(2,3)19-12-26-20(31-19)15-32-21-13-27-23(33-21)28-18-5-4-10-29(14-18)22(30)17-8-6-16(11-25)7-9-17;1-16(2,3)12-8-18-13(21-12)10-22-14-9-19-15(23-14)20-11-5-4-6-17-7-11;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;1-2-3(4)5;;;;/h9-12,15-16,21H,7-8,13-14,17-18H2,1-6H3,(H,31,33)(H,32,36);5,8-11,14-15,20H,1,6-7,12-13,16-17H2,2-4H3,(H,28,33)(H,30,31);12-13,16-18H,4-11,14-15,25H2,1-3H3,(H,27,28);8-9,11,17H,4-7,10H2,1-3H3,(H,19,20);4-7H,8H2,1-3H3,(H,14,17)(H,15,16);2H,1H2;4*1H4/t21-;20-;16?,17?,18-;11-;;;;;;/m1111....../s1
• InChIKey: MBEFHYZKBMFIQB-IGWNEGPSSA-N
• XLogP: 26.37
• TPSA: 462.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2375.74
LogP ≤ 5	26.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride?

The IUPAC name of [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride (CID 159515768) is [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride.

What is the SMILES notation for [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride?

The canonical SMILES for [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride is C.C.C.C.C=CC(=O)Cl.C=CC(=O)NCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.CC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCCN(C(=O)C4CCC(CN)CC4)C3)s2)o1.CC(C)(C)c1cnc(CSc2cnc(N[C@@H]3CCCNC3)s2)o1.

What is the InChIKey of [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride?

The InChIKey is MBEFHYZKBMFIQB-IGWNEGPSSA-N. The full InChI is InChI=1S/C29H39N5O4S2.C27H33N5O3S2.C24H37N5O2S2.C16H24N4OS2.C13H17NO4.C3H3ClO.4CH4/c1-28(2,3)22-15-30-23(37-22)18-39-24-16-31-26(40-24)33-21-8-7-13-34(17-21)25(35)20-11-9-19(10-12-20)14-32-27(36)38-29(4,5)6;1-5-22(33)28-13-18-8-10-19(11-9-18)25(34)32-12-6-7-20(16-32)31-26-30-15-24(37-26)36-17-23-29-14-21(35-23)27(2,3)4;1-24(2,3)19-12-26-20(31-19)15-32-21-13-27-23(33-21)28-18-5-4-10-29(14-18)22(30)17-8-6-16(11-25)7-9-17;1-16(2,3)12-8-18-13(21-12)10-22-14-9-19-15(23-14)20-11-5-4-6-17-7-11;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;1-2-3(4)5;;;;/h9-12,15-16,21H,7-8,13-14,17-18H2,1-6H3,(H,31,33)(H,32,36);5,8-11,14-15,20H,1,6-7,12-13,16-17H2,2-4H3,(H,28,33)(H,30,31);12-13,16-18H,4-11,14-15,25H2,1-3H3,(H,27,28);8-9,11,17H,4-7,10H2,1-3H3,(H,19,20);4-7H,8H2,1-3H3,(H,14,17)(H,15,16);2H,1H2;4*1H4/t21-;20-;16?,17?,18-;11-;;;;;;/m1111....../s1.

What are the key properties of [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride?

[4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride has a molecular weight of 2375.74 g/mol, XLogP of 26.37, 33 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)cyclohexyl]-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]carbamate;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine;N-[[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;prop-2-enoyl chloride is sourced from PubChem (CID 159515768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).