(11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C25H29N3O2S — CID 92737169

IUPAC(11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H29N3O2S/c1-17-8-6-7-11-19(17)26-24(30)25(2)16-27-20-12-13-31-22(20)14-21(27)23(29)28(25)15-18-9-4-3-5-10-18/h3-5,9-10,12-14,17,19H,6-8,11,15-16H2,1-2H3,(H,26,30)/t17-,19+,25-/m1/s1
InChIKeyPHUQMMYKGVGSGM-VDABOFBKSA-N
MW435.59 g/mol
LogP4.81
Rot. Bonds4

About (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92737169) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound Name(11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID92737169
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name(11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H29N3O2S/c1-17-8-6-7-11-19(17)26-24(30)25(2)16-27-20-12-13-31-22(20)14-21(27)23(29)28(25)15-18-9-4-3-5-10-18/h3-5,9-10,12-14,17,19H,6-8,11,15-16H2,1-2H3,(H,26,30)/t17-,19+,25-/m1/s1
InChIKeyPHUQMMYKGVGSGM-VDABOFBKSA-N
XLogP4.81
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide with MolForge

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Related Compounds

(11R)-10-benzyl-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737171
(11S)-10-[(4-fluorophenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 93308426
(11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737216
10-[(3-methoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756266
(11R)-11-methyl-N-[(1R,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737264
(11R)-11-methyl-N-[(1S,2S)-2-methylcyclohexyl]-10-[(2-methylphenyl)methyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737262
11-methyl-N-(2-methylcyclohexyl)-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46271481
11-methyl-N-(2-methylcyclohexyl)-9-oxo-10-propyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756252
10-(2-methoxyethyl)-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756265
(11R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420473
(11S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-10-(pyridin-3-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 124772059
10-[(2,3-dimethoxyphenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756216

Frequently Asked Questions

What is the IUPAC name of (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92737169) is (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is C[C@@H]1CCCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1ccccc1.
What is the InChIKey of (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is PHUQMMYKGVGSGM-VDABOFBKSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-17-8-6-7-11-19(17)26-24(30)25(2)16-27-20-12-13-31-22(20)14-21(27)23(29)28(25)15-18-9-4-3-5-10-18/h3-5,9-10,12-14,17,19H,6-8,11,15-16H2,1-2H3,(H,26,30)/t17-,19+,25-/m1/s1.
What are the key properties of (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
(11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-10-benzyl-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92737169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).