(11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C25H35N3O2S — CID 92721297

IUPAC(11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(C2CCCCC2)C3=O)s1
InChIInChI=1S/C25H35N3O2S/c1-3-19-14-20-22(31-19)15-21-23(29)28(18-12-8-5-9-13-18)25(2,16-27(20)21)24(30)26-17-10-6-4-7-11-17/h14-15,17-18H,3-13,16H2,1-2H3,(H,26,30)/t25-/m0/s1
InChIKeyUIHUSEJUXYLJRJ-VWLOTQADSA-N
MW441.64 g/mol
LogP5.26
Rot. Bonds4

About (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92721297) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound Name(11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID92721297
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name(11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(C2CCCCC2)C3=O)s1
InChIInChI=1S/C25H35N3O2S/c1-3-19-14-20-22(31-19)15-21-23(29)28(18-12-8-5-9-13-18)25(2,16-27(20)21)24(30)26-17-10-6-4-7-11-17/h14-15,17-18H,3-13,16H2,1-2H3,(H,26,30)/t25-/m0/s1
InChIKeyUIHUSEJUXYLJRJ-VWLOTQADSA-N
XLogP5.26
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-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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Launch Full Analysis

Related Compounds

(11R)-N-cyclohexyl-4-ethyl-10-[(4-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 92721288
10-benzyl-N-cycloheptyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514727
N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46271512
(11R)-N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721302
(11S)-N-cyclohexyl-10-[2-(dipropylamino)ethyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721301
N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514788
N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(2-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514742
N-cycloheptyl-4-ethyl-11-methyl-9-oxo-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22514753
(11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737487
(11R)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-propylsulfanylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721292
(11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92720667
N-cyclohexyl-4-ethyl-11-methyl-10-[3-(2-methylpiperidin-1-yl)propyl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide;ethane
CID 143130345

Frequently Asked Questions

What is the IUPAC name of (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92721297) is (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-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 (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(C2CCCCC2)C3=O)s1.
What is the InChIKey of (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is UIHUSEJUXYLJRJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-3-19-14-20-22(31-19)15-21-23(29)28(18-12-8-5-9-13-18)25(2,16-27(20)21)24(30)26-17-10-6-4-7-11-17/h14-15,17-18H,3-13,16H2,1-2H3,(H,26,30)/t25-/m0/s1.
What are the key properties of (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
(11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-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 441.64 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N,10-dicyclohexyl-4-ethyl-11-methyl-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 92721297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).