(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

C23H24ClN3OS — CID 92873538

About (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

(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 (PubChem CID 92873538) has the molecular formula C23H24ClN3OS and a molecular weight of 425.99 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 92873538
• Molecular Formula: C23H24ClN3OS
• Molecular Weight: 425.99 g/mol
• Exact Mass: 425.13
• IUPAC Name: (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
• SMILES: Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2C)cc1Cl
• InChI: InChI=1S/C23H24ClN3OS/c1-14-9-10-16(12-19(14)24)25-23(28)27-13-18-17-6-3-4-8-21(17)29-22(18)26-11-5-7-20(26)15(27)2/h5,7,9-12,15H,3-4,6,8,13H2,1-2H3,(H,25,28)/t15-/m1/s1
• InChIKey: UBEILBNNZDHMAS-OAHLLOKOSA-N
• XLogP: 6.49
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.99
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2C)cc1Cl.

What is the InChIKey of (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?

The InChIKey is UBEILBNNZDHMAS-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24ClN3OS/c1-14-9-10-16(12-19(14)24)25-23(28)27-13-18-17-6-3-4-8-21(17)29-22(18)26-11-5-7-20(26)15(27)2/h5,7,9-12,15H,3-4,6,8,13H2,1-2H3,(H,25,28)/t15-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 425.99 g/mol, XLogP of 6.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 92873538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).