(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide

C25H29N5O2S — CID 25443954

About (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide

(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide (PubChem CID 25443954) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
• PubChem CID: 25443954
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
• SMILES: C[C@@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C25H29N5O2S/c1-18(23(31)26-19-10-14-22(15-11-19)32-21-8-4-2-5-9-21)33-25-28-27-24(30(25)20-12-13-20)29-16-6-3-7-17-29/h2,4-5,8-11,14-15,18,20H,3,6-7,12-13,16-17H2,1H3,(H,26,31)/t18-/m1/s1
• InChIKey: VPOYWIIZUPRUKY-GOSISDBHSA-N
• XLogP: 5.51
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?

The IUPAC name of (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide (CID 25443954) is (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide.

What is the SMILES notation for (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?

The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide is C[C@@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?

The InChIKey is VPOYWIIZUPRUKY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-18(23(31)26-19-10-14-22(15-11-19)32-21-8-4-2-5-9-21)33-25-28-27-24(30(25)20-12-13-20)29-16-6-3-7-17-29/h2,4-5,8-11,14-15,18,20H,3,6-7,12-13,16-17H2,1H3,(H,26,31)/t18-/m1/s1.

What are the key properties of (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?

(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide has a molecular weight of 463.61 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 25443954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).