11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide

C28H35N3OS — CID 118712273

IUPAC11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NC3C[C@@H](C)CC[C@@H]3C(C)C)c3c2-c2c(C)csc2C3)cc1
InChIInChI=1S/C28H35N3OS/c1-16(2)21-11-8-18(4)12-23(21)29-28(32)26-22-13-24-25(19(5)15-33-24)27(22)31(30-26)14-20-9-6-17(3)7-10-20/h6-7,9-10,15-16,18,21,23H,8,11-14H2,1-5H3,(H,29,32)/t18-,21+,23?/m0/s1
InChIKeyOVCZLIGVWMQNBT-ZBUVYOTDSA-N
MW461.68 g/mol
LogP6.37
Rot. Bonds5

About 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide

11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (PubChem CID 118712273) has the molecular formula C28H35N3OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide.

Molecular Properties

Compound Name11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
PubChem CID118712273
Molecular FormulaC28H35N3OS
Molecular Weight461.68 g/mol
Exact Mass461.25
IUPAC Name11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NC3C[C@@H](C)CC[C@@H]3C(C)C)c3c2-c2c(C)csc2C3)cc1
InChIInChI=1S/C28H35N3OS/c1-16(2)21-11-8-18(4)12-23(21)29-28(32)26-22-13-24-25(19(5)15-33-24)27(22)31(30-26)14-20-9-6-17(3)7-10-20/h6-7,9-10,15-16,18,21,23H,8,11-14H2,1-5H3,(H,29,32)/t18-,21+,23?/m0/s1
InChIKeyOVCZLIGVWMQNBT-ZBUVYOTDSA-N
XLogP6.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-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 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The IUPAC name of 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide (CID 118712273) is 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide.
What is the SMILES notation for 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The canonical SMILES for 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is Cc1ccc(Cn2nc(C(=O)NC3C[C@@H](C)CC[C@@H]3C(C)C)c3c2-c2c(C)csc2C3)cc1.
What is the InChIKey of 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
The InChIKey is OVCZLIGVWMQNBT-ZBUVYOTDSA-N. The full InChI is InChI=1S/C28H35N3OS/c1-16(2)21-11-8-18(4)12-23(21)29-28(32)26-22-13-24-25(19(5)15-33-24)27(22)31(30-26)14-20-9-6-17(3)7-10-20/h6-7,9-10,15-16,18,21,23H,8,11-14H2,1-5H3,(H,29,32)/t18-,21+,23?/m0/s1.
What are the key properties of 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide?
11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide has a molecular weight of 461.68 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-3-[(4-methylphenyl)methyl]-N-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide is sourced from PubChem (CID 118712273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).