N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide

C29H41F2N5O2S — CID 118219326

IUPACN-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(=O)c1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)s1
InChIInChI=1S/C29H41F2N5O2S/c1-17(2)27-34-33-19(4)36(27)23-15-21-5-6-22(16-23)35(21)14-11-24(26-8-7-25(39-26)18(3)37)32-28(38)20-9-12-29(30,31)13-10-20/h7-8,17,20-24H,5-6,9-16H2,1-4H3,(H,32,38)/t21?,22?,23?,24-/m0/s1
InChIKeyGJFYAJQYWNKFRE-GVWQBGCGSA-N
MW561.74 g/mol
LogP6.22
Rot. Bonds9

About N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 118219326) has the molecular formula C29H41F2N5O2S and a molecular weight of 561.74 g/mol. Its IUPAC name is N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID118219326
Molecular FormulaC29H41F2N5O2S
Molecular Weight561.74 g/mol
Exact Mass561.29
IUPAC NameN-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(=O)c1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)s1
InChIInChI=1S/C29H41F2N5O2S/c1-17(2)27-34-33-19(4)36(27)23-15-21-5-6-22(16-23)35(21)14-11-24(26-8-7-25(39-26)18(3)37)32-28(38)20-9-12-29(30,31)13-10-20/h7-8,17,20-24H,5-6,9-16H2,1-4H3,(H,32,38)/t21?,22?,23?,24-/m0/s1
InChIKeyGJFYAJQYWNKFRE-GVWQBGCGSA-N
XLogP6.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide (CID 118219326) is N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide is CC(=O)c1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)s1.
What is the InChIKey of N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is GJFYAJQYWNKFRE-GVWQBGCGSA-N. The full InChI is InChI=1S/C29H41F2N5O2S/c1-17(2)27-34-33-19(4)36(27)23-15-21-5-6-22(16-23)35(21)14-11-24(26-8-7-25(39-26)18(3)37)32-28(38)20-9-12-29(30,31)13-10-20/h7-8,17,20-24H,5-6,9-16H2,1-4H3,(H,32,38)/t21?,22?,23?,24-/m0/s1.
What are the key properties of N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 561.74 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-acetylthiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118219326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).