(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

C98H130Cl2N24O14S8 — CID 163655510

About (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

(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 (PubChem CID 163655510) has the molecular formula C98H130Cl2N24O14S8 and a molecular weight of 2195.71 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163655510
• Molecular Formula: C98H130Cl2N24O14S8
• Molecular Weight: 2195.71 g/mol
• Exact Mass: 2192.73
• IUPAC Name: (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
• SMILES: C.C.C.C.C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nnc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.CC(C)(C)c1cnc(CSc2nnc(N[C@@H]3CCCN(C(=O)c4ccc(N)cc4)C3)s2)o1.CC(C)(C)c1cnc(CSc2nnc(N[C@@H]3CCCN(C(=O)c4ccc([N+](=O)[O-])cc4)C3)s2)o1.CC(C)(C)c1cnc(CSc2nnc(N[C@@H]3CCCNC3)s2)o1.O=C(Cl)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H30N6O3S2.C22H26N6O4S2.C22H28N6O2S2.C15H23N5OS2.C7H4ClNO3.C3H3ClO.4CH4/c1-5-20(32)27-17-10-8-16(9-11-17)22(33)31-12-6-7-18(14-31)28-23-29-30-24(36-23)35-15-21-26-13-19(34-21)25(2,3)4;1-22(2,3)17-11-23-18(32-17)13-33-21-26-25-20(34-21)24-15-5-4-10-27(12-15)19(29)14-6-8-16(9-7-14)28(30)31;1-22(2,3)17-11-24-18(30-17)13-31-21-27-26-20(32-21)25-16-5-4-10-28(12-16)19(29)14-6-8-15(23)9-7-14;1-15(2,3)11-8-17-12(21-11)9-22-14-20-19-13(23-14)18-10-5-4-6-16-7-10;8-7(10)5-1-3-6(4-2-5)9(11)12;1-2-3(4)5;;;;/h5,8-11,13,18H,1,6-7,12,14-15H2,2-4H3,(H,27,32)(H,28,29);6-9,11,15H,4-5,10,12-13H2,1-3H3,(H,24,25);6-9,11,16H,4-5,10,12-13,23H2,1-3H3,(H,25,26);8,10,16H,4-7,9H2,1-3H3,(H,18,19);1-4H;2H,1H2;4*1H4/t18-;15-;16-;10-;;;;;;/m1111....../s1
• InChIKey: IPWRJNAQNLVFMH-PWJHQUAUSA-N
• XLogP: 22.85
• TPSA: 503.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 29
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2195.71
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.C.C.C.C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nnc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1.CC(C)(C)c1cnc(CSc2nnc(N[C@@H]3CCCN(C(=O)c4ccc(N)cc4)C3)s2)o1.CC(C)(C)c1cnc(CSc2nnc(N[C@@H]3CCCN(C(=O)c4ccc([N+](=O)[O-])cc4)C3)s2)o1.CC(C)(C)c1cnc(CSc2nnc(N[C@@H]3CCCNC3)s2)o1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (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?

The InChIKey is IPWRJNAQNLVFMH-PWJHQUAUSA-N. The full InChI is InChI=1S/C25H30N6O3S2.C22H26N6O4S2.C22H28N6O2S2.C15H23N5OS2.C7H4ClNO3.C3H3ClO.4CH4/c1-5-20(32)27-17-10-8-16(9-11-17)22(33)31-12-6-7-18(14-31)28-23-29-30-24(36-23)35-15-21-26-13-19(34-21)25(2,3)4;1-22(2,3)17-11-23-18(32-17)13-33-21-26-25-20(34-21)24-15-5-4-10-27(12-15)19(29)14-6-8-16(9-7-14)28(30)31;1-22(2,3)17-11-24-18(30-17)13-31-21-27-26-20(32-21)25-16-5-4-10-28(12-16)19(29)14-6-8-15(23)9-7-14;1-15(2,3)11-8-17-12(21-11)9-22-14-20-19-13(23-14)18-10-5-4-6-16-7-10;8-7(10)5-1-3-6(4-2-5)9(11)12;1-2-3(4)5;;;;/h5,8-11,13,18H,1,6-7,12,14-15H2,2-4H3,(H,27,32)(H,28,29);6-9,11,15H,4-5,10,12-13H2,1-3H3,(H,24,25);6-9,11,16H,4-5,10,12-13,23H2,1-3H3,(H,25,26);8,10,16H,4-7,9H2,1-3H3,(H,18,19);1-4H;2H,1H2;4*1H4/t18-;15-;16-;10-;;;;;;/m1111....../s1.

What are the key properties of (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?

(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 has a molecular weight of 2195.71 g/mol, XLogP of 22.85, 29 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163655510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).