2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide

C26H30ClN5O2S — CID 174229007

About 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide

2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 174229007) has the molecular formula C26H30ClN5O2S and a molecular weight of 512.08 g/mol. Its IUPAC name is 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 174229007
• Molecular Formula: C26H30ClN5O2S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.18
• IUPAC Name: 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(NC(=O)C(CC2CCCC2)NC(=O)c2cnc(C(C)Nc3cccc(Cl)c3)s2)ccn1
• InChI: InChI=1S/C26H30ClN5O2S/c1-16-12-21(10-11-28-16)31-24(33)22(13-18-6-3-4-7-18)32-25(34)23-15-29-26(35-23)17(2)30-20-9-5-8-19(27)14-20/h5,8-12,14-15,17-18,22,30H,3-4,6-7,13H2,1-2H3,(H,32,34)(H,28,31,33)
• InChIKey: BFUIQWVEHWXGJU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide (CID 174229007) is 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide is Cc1cc(NC(=O)C(CC2CCCC2)NC(=O)c2cnc(C(C)Nc3cccc(Cl)c3)s2)ccn1.

What is the InChIKey of 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide?

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

What are the key properties of 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide?

2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 512.08 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 174229007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).