N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide

C25H28N6O3S — CID 92898404

About N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide

N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide (PubChem CID 92898404) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
• PubChem CID: 92898404
• Molecular Formula: C25H28N6O3S
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.19
• IUPAC Name: N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C)nnc12
• InChI: InChI=1S/C25H28N6O3S/c1-4-17(3)26-21(32)13-14-30-23(34)18-10-6-8-12-20(18)31-24(30)28-29-25(31)35-15-22(33)27-19-11-7-5-9-16(19)2/h5-12,17H,4,13-15H2,1-3H3,(H,26,32)(H,27,33)/t17-/m0/s1
• InChIKey: NOCCFWGIHLZCGT-KRWDZBQOSA-N
• XLogP: 3.39
• TPSA: 110.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

The IUPAC name of N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide (CID 92898404) is N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide is CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C)nnc12.

What is the InChIKey of N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

The InChIKey is NOCCFWGIHLZCGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-4-17(3)26-21(32)13-14-30-23(34)18-10-6-8-12-20(18)31-24(30)28-29-25(31)35-15-22(33)27-19-11-7-5-9-16(19)2/h5-12,17H,4,13-15H2,1-3H3,(H,26,32)(H,27,33)/t17-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide has a molecular weight of 492.61 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide is sourced from PubChem (CID 92898404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).