(4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C74H82ClN15O7S6 — CID 160976572

IUPAC(4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1.Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1
InChIInChI=1S/C26H31N5O3S2.C24H25N5O2S2.C21H23N5OS2.C3H3ClO/c1-26(2,3)34-25(33)30-20-8-6-19(7-9-20)23(32)31-14-4-5-21(16-31)29-24-28-15-22(36-24)35-17-18-10-12-27-13-11-18;1-2-21(30)27-19-7-5-18(6-8-19)23(31)29-13-3-4-20(15-29)28-24-26-14-22(33-24)32-16-17-9-11-25-12-10-17;22-17-5-3-16(4-6-17)20(27)26-11-1-2-18(13-26)25-21-24-12-19(29-21)28-14-15-7-9-23-10-8-15;1-2-3(4)5/h6-13,15,21H,4-5,14,16-17H2,1-3H3,(H,28,29)(H,30,33);2,5-12,14,20H,1,3-4,13,15-16H2,(H,26,28)(H,27,30);3-10,12,18H,1-2,11,13-14,22H2,(H,24,25);2H,1H2/t21-;20-;18-;/m111./s1
InChIKeySYYJTQKHJGNFGC-YOCOARRFSA-N
MW1521.42 g/mol
LogP15.63
Rot. Bonds22

About (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

(4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 160976572) has the molecular formula C74H82ClN15O7S6 and a molecular weight of 1521.42 g/mol. Its IUPAC name is (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID160976572
Molecular FormulaC74H82ClN15O7S6
Molecular Weight1521.42 g/mol
Exact Mass1519.45
IUPAC Name(4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1.Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1
InChIInChI=1S/C26H31N5O3S2.C24H25N5O2S2.C21H23N5OS2.C3H3ClO/c1-26(2,3)34-25(33)30-20-8-6-19(7-9-20)23(32)31-14-4-5-21(16-31)29-24-28-15-22(36-24)35-17-18-10-12-27-13-11-18;1-2-21(30)27-19-7-5-18(6-8-19)23(31)29-13-3-4-20(15-29)28-24-26-14-22(33-24)32-16-17-9-11-25-12-10-17;22-17-5-3-16(4-6-17)20(27)26-11-1-2-18(13-26)25-21-24-12-19(29-21)28-14-15-7-9-23-10-8-15;1-2-3(4)5/h6-13,15,21H,4-5,14,16-17H2,1-3H3,(H,28,29)(H,30,33);2,5-12,14,20H,1,3-4,13,15-16H2,(H,26,28)(H,27,30);3-10,12,18H,1-2,11,13-14,22H2,(H,24,25);2H,1H2/t21-;20-;18-;/m111./s1
InChIKeySYYJTQKHJGNFGC-YOCOARRFSA-N
XLogP15.63
TPSA284.88 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.42
LogP ≤ 515.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[4-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358385
(4-aminophenyl)-[(3R)-3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358549
N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358229
N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 160860540
[2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid
CID 137358501
(4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358298
(4-aminophenyl)-[(3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 126673414
[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
N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
CID 137358278
(4-aminophenyl)-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]methanone
CID 166779287
(4-aminophenyl)-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]methanone;5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-N-[(3R)-piperidin-3-yl]-1,3,4-thiadiazol-2-amine;N-[4-[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;[(3R)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;methane;4-nitrobenzoyl chloride;prop-2-enoyl chloride
CID 163655510
[4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358174

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 160976572) is (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1.Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1.
What is the InChIKey of (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is SYYJTQKHJGNFGC-YOCOARRFSA-N. The full InChI is InChI=1S/C26H31N5O3S2.C24H25N5O2S2.C21H23N5OS2.C3H3ClO/c1-26(2,3)34-25(33)30-20-8-6-19(7-9-20)23(32)31-14-4-5-21(16-31)29-24-28-15-22(36-24)35-17-18-10-12-27-13-11-18;1-2-21(30)27-19-7-5-18(6-8-19)23(31)29-13-3-4-20(15-29)28-24-26-14-22(33-24)32-16-17-9-11-25-12-10-17;22-17-5-3-16(4-6-17)20(27)26-11-1-2-18(13-26)25-21-24-12-19(29-21)28-14-15-7-9-23-10-8-15;1-2-3(4)5/h6-13,15,21H,4-5,14,16-17H2,1-3H3,(H,28,29)(H,30,33);2,5-12,14,20H,1,3-4,13,15-16H2,(H,26,28)(H,27,30);3-10,12,18H,1-2,11,13-14,22H2,(H,24,25);2H,1H2/t21-;20-;18-;/m111./s1.
What are the key properties of (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
(4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 1521.42 g/mol, XLogP of 15.63, 22 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 160976572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).