2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

C32H34F3N7O5S — CID 177160053

About 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 177160053) has the molecular formula C32H34F3N7O5S and a molecular weight of 685.73 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 177160053
• Molecular Formula: C32H34F3N7O5S
• Molecular Weight: 685.73 g/mol
• Exact Mass: 685.23
• IUPAC Name: 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)[C@H]3CCC32)c(=O)c2sc(N(C)C)nc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
• InChI: InChI=1S/C32H34F3N7O5S/c1-4-17-23(40-9-10-41(19-7-6-18(19)40)28(46)22-20(43)8-5-16-25(22)47-15-36-16)24(45)26-27(37-29(48-26)39(2)3)42(17)11-21(44)38-31-12-30(13-31,14-31)32(33,34)35/h5,8,15,18-19,43H,4,6-7,9-14H2,1-3H3,(H,38,44)/t18?,19-,30?,31?/m0/s1
• InChIKey: FCVVOYWVRMIJQA-RYUSTMIWSA-N
• XLogP: 4.03
• TPSA: 137.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.73
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 177160053) is 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

What is the SMILES notation for 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)[C@H]3CCC32)c(=O)c2sc(N(C)C)nc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2.

What is the InChIKey of 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The InChIKey is FCVVOYWVRMIJQA-RYUSTMIWSA-N. The full InChI is InChI=1S/C32H34F3N7O5S/c1-4-17-23(40-9-10-41(19-7-6-18(19)40)28(46)22-20(43)8-5-16-25(22)47-15-36-16)24(45)26-27(37-29(48-26)39(2)3)42(17)11-21(44)38-31-12-30(13-31,14-31)32(33,34)35/h5,8,15,18-19,43H,4,6-7,9-14H2,1-3H3,(H,38,44)/t18?,19-,30?,31?/m0/s1.

What are the key properties of 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 685.73 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)-5-ethyl-6-[(6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 177160053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).