(2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide

C26H30ClN5O2S — CID 174229525

About (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide

(2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide (PubChem CID 174229525) has the molecular formula C26H30ClN5O2S and a molecular weight of 512.08 g/mol. Its IUPAC name is (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide
• PubChem CID: 174229525
• Molecular Formula: C26H30ClN5O2S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.18
• IUPAC Name: (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide
• SMILES: Cc1cc(NC(=O)[C@H](CC2CCCC2)N(C=O)c2cnc([C@@H](C)Nc3cccc(Cl)c3)s2)ccn1
• InChI: InChI=1S/C26H30ClN5O2S/c1-17-12-22(10-11-28-17)31-25(34)23(13-19-6-3-4-7-19)32(16-33)24-15-29-26(35-24)18(2)30-21-9-5-8-20(27)14-21/h5,8-12,14-16,18-19,23,30H,3-4,6-7,13H2,1-2H3,(H,28,31,34)/t18-,23+/m1/s1
• InChIKey: PBJUYANIEUJGJI-JPYJTQIMSA-N
• XLogP: 6.22
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide?

The IUPAC name of (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide (CID 174229525) is (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide.

What is the SMILES notation for (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide?

The canonical SMILES for (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide is Cc1cc(NC(=O)[C@H](CC2CCCC2)N(C=O)c2cnc([C@@H](C)Nc3cccc(Cl)c3)s2)ccn1.

What is the InChIKey of (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide?

The InChIKey is PBJUYANIEUJGJI-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H30ClN5O2S/c1-17-12-22(10-11-28-17)31-25(34)23(13-19-6-3-4-7-19)32(16-33)24-15-29-26(35-24)18(2)30-21-9-5-8-20(27)14-21/h5,8-12,14-16,18-19,23,30H,3-4,6-7,13H2,1-2H3,(H,28,31,34)/t18-,23+/m1/s1.

What are the key properties of (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide?

(2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide has a molecular weight of 512.08 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(1R)-1-(3-chloroanilino)ethyl]-1,3-thiazol-5-yl]-formylamino]-3-cyclopentyl-N-(2-methyl-4-pyridinyl)propanamide is sourced from PubChem (CID 174229525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).