(6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one

C30H29F2N5O2S — CID 167217374

About (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one

(6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one (PubChem CID 167217374) has the molecular formula C30H29F2N5O2S and a molecular weight of 561.66 g/mol. Its IUPAC name is (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one.

Molecular Properties

• Compound Name: (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
• PubChem CID: 167217374
• Molecular Formula: C30H29F2N5O2S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.20
• IUPAC Name: (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
• SMILES: Cc1noc(C)c1-c1ccn2c([C@@H]3CCC4N=CSC4C3)c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc2c1
• InChI: InChI=1S/C30H29F2N5O2S/c1-16-28(17(2)39-35-16)18-10-11-36-26(13-18)34-29(30(36)19-6-9-23-25(12-19)40-15-33-23)24-4-3-5-27(38)37(24)20-7-8-21(31)22(32)14-20/h7-8,10-11,13-15,19,23-25H,3-6,9,12H2,1-2H3/t19-,23?,24+,25?/m1/s1
• InChIKey: KHLJNYCWHSQGBE-GBSWYXOSSA-N
• XLogP: 6.92
• TPSA: 76.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?

The IUPAC name of (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one (CID 167217374) is (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one.

What is the SMILES notation for (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?

The canonical SMILES for (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one is Cc1noc(C)c1-c1ccn2c([C@@H]3CCC4N=CSC4C3)c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc2c1.

What is the InChIKey of (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?

The InChIKey is KHLJNYCWHSQGBE-GBSWYXOSSA-N. The full InChI is InChI=1S/C30H29F2N5O2S/c1-16-28(17(2)39-35-16)18-10-11-36-26(13-18)34-29(30(36)19-6-9-23-25(12-19)40-15-33-23)24-4-3-5-27(38)37(24)20-7-8-21(31)22(32)14-20/h7-8,10-11,13-15,19,23-25H,3-6,9,12H2,1-2H3/t19-,23?,24+,25?/m1/s1.

What are the key properties of (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one?

(6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one has a molecular weight of 561.66 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[3-[(6R)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one is sourced from PubChem (CID 167217374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).