(2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

C32H37N5O3S2 — CID 87541958

About (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

(2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide (PubChem CID 87541958) has the molecular formula C32H37N5O3S2 and a molecular weight of 603.81 g/mol. Its IUPAC name is (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
• PubChem CID: 87541958
• Molecular Formula: C32H37N5O3S2
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.23
• IUPAC Name: (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
• SMILES: CN1CCN(S(=O)(=O)c2ccc([C@@H](CC3CCCC3)C(=O)Nc3nc4ccc(Cc5ccccc5)nc4s3)cc2)CC1
• InChI: InChI=1S/C32H37N5O3S2/c1-36-17-19-37(20-18-36)42(39,40)27-14-11-25(12-15-27)28(22-24-9-5-6-10-24)30(38)35-32-34-29-16-13-26(33-31(29)41-32)21-23-7-3-2-4-8-23/h2-4,7-8,11-16,24,28H,5-6,9-10,17-22H2,1H3,(H,34,35,38)/t28-/m1/s1
• InChIKey: QUXKKCGITCLTQB-MUUNZHRXSA-N
• XLogP: 5.52
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

The IUPAC name of (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide (CID 87541958) is (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide.

What is the SMILES notation for (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

The canonical SMILES for (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide is CN1CCN(S(=O)(=O)c2ccc([C@@H](CC3CCCC3)C(=O)Nc3nc4ccc(Cc5ccccc5)nc4s3)cc2)CC1.

What is the InChIKey of (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

The InChIKey is QUXKKCGITCLTQB-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H37N5O3S2/c1-36-17-19-37(20-18-36)42(39,40)27-14-11-25(12-15-27)28(22-24-9-5-6-10-24)30(38)35-32-34-29-16-13-26(33-31(29)41-32)21-23-7-3-2-4-8-23/h2-4,7-8,11-16,24,28H,5-6,9-10,17-22H2,1H3,(H,34,35,38)/t28-/m1/s1.

What are the key properties of (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

(2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide has a molecular weight of 603.81 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide is sourced from PubChem (CID 87541958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).