6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide

C26H38FN3O2S — CID 144522865

IUPAC6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCc1ccc(SNC2(C(=O)NC3C(C)CC4CC3CC(C)(C(N)=O)C4)CCCCC2)cc1F
InChIInChI=1S/C26H38FN3O2S/c1-16-7-8-20(13-21(16)27)33-30-26(9-5-4-6-10-26)24(32)29-22-17(2)11-18-12-19(22)15-25(3,14-18)23(28)31/h7-8,13,17-19,22,30H,4-6,9-12,14-15H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyYHWJMMLPVPJSPD-UHFFFAOYSA-N
MW475.67 g/mol
LogP4.87
Rot. Bonds6

About 6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide

6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 144522865) has the molecular formula C26H38FN3O2S and a molecular weight of 475.67 g/mol. Its IUPAC name is 6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
PubChem CID144522865
Molecular FormulaC26H38FN3O2S
Molecular Weight475.67 g/mol
Exact Mass475.27
IUPAC Name6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCc1ccc(SNC2(C(=O)NC3C(C)CC4CC3CC(C)(C(N)=O)C4)CCCCC2)cc1F
InChIInChI=1S/C26H38FN3O2S/c1-16-7-8-20(13-21(16)27)33-30-26(9-5-4-6-10-26)24(32)29-22-17(2)11-18-12-19(22)15-25(3,14-18)23(28)31/h7-8,13,17-19,22,30H,4-6,9-12,14-15H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyYHWJMMLPVPJSPD-UHFFFAOYSA-N
XLogP4.87
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide (CID 144522865) is 6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide is Cc1ccc(SNC2(C(=O)NC3C(C)CC4CC3CC(C)(C(N)=O)C4)CCCCC2)cc1F.
What is the InChIKey of 6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is YHWJMMLPVPJSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O2S/c1-16-7-8-20(13-21(16)27)33-30-26(9-5-4-6-10-26)24(32)29-22-17(2)11-18-12-19(22)15-25(3,14-18)23(28)31/h7-8,13,17-19,22,30H,4-6,9-12,14-15H2,1-3H3,(H2,28,31)(H,29,32).
What are the key properties of 6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 475.67 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(3-fluoro-4-methylphenyl)sulfanylamino]cyclohexanecarbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 144522865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).