1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C26H30N6O3S — CID 50774541

About 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774541) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774541
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: Cc1ccccc1NC(=O)CSc1nnc2n(CC(C)C)c(=O)c3ccc(C(=O)NC(C)C)cc3n12
• InChI: InChI=1S/C26H30N6O3S/c1-15(2)13-31-24(35)19-11-10-18(23(34)27-16(3)4)12-21(19)32-25(31)29-30-26(32)36-14-22(33)28-20-9-7-6-8-17(20)5/h6-12,15-16H,13-14H2,1-5H3,(H,27,34)(H,28,33)
• InChIKey: YQUZOQJLWWSHQE-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 110.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774541) is 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1ccccc1NC(=O)CSc1nnc2n(CC(C)C)c(=O)c3ccc(C(=O)NC(C)C)cc3n12.

What is the InChIKey of 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is YQUZOQJLWWSHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-15(2)13-31-24(35)19-11-10-18(23(34)27-16(3)4)12-21(19)32-25(31)29-30-26(32)36-14-22(33)28-20-9-7-6-8-17(20)5/h6-12,15-16H,13-14H2,1-5H3,(H,27,34)(H,28,33).

What are the key properties of 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).