4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C23H24N6O2S — CID 41103064

About 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 41103064) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
• PubChem CID: 41103064
• Molecular Formula: C23H24N6O2S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.17
• IUPAC Name: 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
• SMILES: C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)N1c2ccccc2NC(=O)C1(C)C
• InChI: InChI=1S/C23H24N6O2S/c1-14(20(30)29-18-9-5-4-8-17(18)25-21(31)23(29,2)3)32-22-27-26-19(28(22)16-10-11-16)15-7-6-12-24-13-15/h4-9,12-14,16H,10-11H2,1-3H3,(H,25,31)/t14-/m1/s1
• InChIKey: HCKNOQHLHWFKAO-CQSZACIVSA-N
• XLogP: 3.92
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The IUPAC name of 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 41103064) is 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

What is the SMILES notation for 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The canonical SMILES for 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)N1c2ccccc2NC(=O)C1(C)C.

What is the InChIKey of 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The InChIKey is HCKNOQHLHWFKAO-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-14(20(30)29-18-9-5-4-8-17(18)25-21(31)23(29,2)3)32-22-27-26-19(28(22)16-10-11-16)15-7-6-12-24-13-15/h4-9,12-14,16H,10-11H2,1-3H3,(H,25,31)/t14-/m1/s1.

What are the key properties of 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 448.55 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 41103064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).