(7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C23H25N3OS — CID 92891711

IUPAC(7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2C)c1
InChIInChI=1S/C23H25N3OS/c1-15-7-5-8-17(13-15)24-23(27)26-14-19-18-9-3-4-11-21(18)28-22(19)25-12-6-10-20(25)16(26)2/h5-8,10,12-13,16H,3-4,9,11,14H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeySNKZVXISWZDBAF-INIZCTEOSA-N
MW391.54 g/mol
LogP5.83
Rot. Bonds1

About (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92891711) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92891711
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name(7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCc1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2C)c1
InChIInChI=1S/C23H25N3OS/c1-15-7-5-8-17(13-15)24-23(27)26-14-19-18-9-3-4-11-21(18)28-22(19)25-12-6-10-20(25)16(26)2/h5-8,10,12-13,16H,3-4,9,11,14H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeySNKZVXISWZDBAF-INIZCTEOSA-N
XLogP5.83
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

methyl 3-[[(7S)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 92873581
N-(3,4-dimethylphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340794
(7R)-N-(3-methylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724704
(7R)-N-(3-chloro-4-methylphenyl)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873538
7-(4-methoxyphenyl)-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340482
N-(3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340707
7-methyl-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340799
methyl 3-[[(7S)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 92724711
(7R)-N-(3-bromophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873450
(7R)-N,7-bis(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724698
(7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92502060
(7R)-N-(3,5-dimethylphenyl)-7-(3-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92502083

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92891711) is (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2C)c1.
What is the InChIKey of (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is SNKZVXISWZDBAF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-15-7-5-8-17(13-15)24-23(27)26-14-19-18-9-3-4-11-21(18)28-22(19)25-12-6-10-20(25)16(26)2/h5-8,10,12-13,16H,3-4,9,11,14H2,1-2H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 5.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92891711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).