(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

C25H30N4O2S — CID 124772059

IUPAC(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
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1cccnc1
InChIInChI=1S/C25H30N4O2S/c1-16-6-4-8-19(17(16)2)27-24(31)25(3)15-28-20-9-11-32-22(20)12-21(28)23(30)29(25)14-18-7-5-10-26-13-18/h5,7,9-13,16-17,19H,4,6,8,14-15H2,1-3H3,(H,27,31)/t16-,17+,19+,25+/m1/s1
InChIKeyAOVLGVIICSMGTD-UMZZSBATSA-N
MW450.61 g/mol
LogP4.45
Rot. Bonds4

About (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

(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 (PubChem CID 124772059) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124772059
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name(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
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1cccnc1
InChIInChI=1S/C25H30N4O2S/c1-16-6-4-8-19(17(16)2)27-24(31)25(3)15-28-20-9-11-32-22(20)12-21(28)23(30)29(25)14-18-7-5-10-26-13-18/h5,7,9-13,16-17,19H,4,6,8,14-15H2,1-3H3,(H,27,31)/t16-,17+,19+,25+/m1/s1
InChIKeyAOVLGVIICSMGTD-UMZZSBATSA-N
XLogP4.45
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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
(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
(11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-11-methyl-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 92737146
(11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-fluorophenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420410
(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)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-11-methyl-10-(3-methylbutyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420233
(11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-10-[(2-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420365
N-(2,3-dimethylcyclohexyl)-10-(4-ethylphenyl)-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514612
(11R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-11-methyl-10-(4-methylphenyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737126
(11R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-11-methyl-10-(4-methylphenyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737125
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1cccnc1.
What is the InChIKey of (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?
The InChIKey is AOVLGVIICSMGTD-UMZZSBATSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-16-6-4-8-19(17(16)2)27-24(31)25(3)15-28-20-9-11-32-22(20)12-21(28)23(30)29(25)14-18-7-5-10-26-13-18/h5,7,9-13,16-17,19H,4,6,8,14-15H2,1-3H3,(H,27,31)/t16-,17+,19+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 450.61 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124772059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).