N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C22H21N5O2S2 — CID 46518507

About N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46518507) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46518507
• Molecular Formula: C22H21N5O2S2
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.11
• IUPAC Name: N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2nnc(CSc3nc4ccccc4c(=O)n3C(C)C)s2)cc1
• InChI: InChI=1S/C22H21N5O2S2/c1-13(2)27-21(29)16-6-4-5-7-17(16)24-22(27)30-12-18-25-26-20(31-18)19(28)23-15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,23,28)
• InChIKey: HBOKGCMQGJQZCN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 46518507) is N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(CSc3nc4ccccc4c(=O)n3C(C)C)s2)cc1.

What is the InChIKey of N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is HBOKGCMQGJQZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-13(2)27-21(29)16-6-4-5-7-17(16)24-22(27)30-12-18-25-26-20(31-18)19(28)23-15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,23,28).

What are the key properties of N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?

N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46518507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).