1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

C22H17N5OS — CID 6017118

About 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 6017118) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 6017118
• Molecular Formula: C22H17N5OS
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.12
• IUPAC Name: 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
• SMILES: Cc1ccc(-c2nnc(NC(=O)c3cc4c([nH]c5ccccc54)c(C)n3)s2)cc1
• InChI: InChI=1S/C22H17N5OS/c1-12-7-9-14(10-8-12)21-26-27-22(29-21)25-20(28)18-11-16-15-5-3-4-6-17(15)24-19(16)13(2)23-18/h3-11,24H,1-2H3,(H,25,27,28)
• InChIKey: UDBMGAINBOKDGM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 6017118) is 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is Cc1ccc(-c2nnc(NC(=O)c3cc4c([nH]c5ccccc54)c(C)n3)s2)cc1.

What is the InChIKey of 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?

The InChIKey is UDBMGAINBOKDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-12-7-9-14(10-8-12)21-26-27-22(29-21)25-20(28)18-11-16-15-5-3-4-6-17(15)24-19(16)13(2)23-18/h3-11,24H,1-2H3,(H,25,27,28).

What are the key properties of 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?

1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 6017118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).