2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide

C22H22ClF2N5OS — CID 126693091

IUPAC2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCC(F)F)c1nnc(C)n1-2
InChIInChI=1S/C22H22ClF2N5OS/c1-11-12(2)32-22-19(11)20(14-4-6-15(23)7-5-14)27-16(21-29-28-13(3)30(21)22)10-18(31)26-9-8-17(24)25/h4-7,16-17H,8-10H2,1-3H3,(H,26,31)/t16-/m0/s1
InChIKeyNHMJYXDPZTZGQX-INIZCTEOSA-N
MW477.97 g/mol
LogP4.96
Rot. Bonds6

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide (PubChem CID 126693091) has the molecular formula C22H22ClF2N5OS and a molecular weight of 477.97 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide
PubChem CID126693091
Molecular FormulaC22H22ClF2N5OS
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCC(F)F)c1nnc(C)n1-2
InChIInChI=1S/C22H22ClF2N5OS/c1-11-12(2)32-22-19(11)20(14-4-6-15(23)7-5-14)27-16(21-29-28-13(3)30(21)22)10-18(31)26-9-8-17(24)25/h4-7,16-17H,8-10H2,1-3H3,(H,26,31)/t16-/m0/s1
InChIKeyNHMJYXDPZTZGQX-INIZCTEOSA-N
XLogP4.96
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide (CID 126693091) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCC(F)F)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide?
The InChIKey is NHMJYXDPZTZGQX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClF2N5OS/c1-11-12(2)32-22-19(11)20(14-4-6-15(23)7-5-14)27-16(21-29-28-13(3)30(21)22)10-18(31)26-9-8-17(24)25/h4-7,16-17H,8-10H2,1-3H3,(H,26,31)/t16-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide?
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide has a molecular weight of 477.97 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(3,3-difluoropropyl)acetamide is sourced from PubChem (CID 126693091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).