(2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide

C31H34N6O3S2 — CID 89249609

About (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide

(2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide (PubChem CID 89249609) has the molecular formula C31H34N6O3S2 and a molecular weight of 602.79 g/mol. Its IUPAC name is (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
• PubChem CID: 89249609
• Molecular Formula: C31H34N6O3S2
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.21
• IUPAC Name: (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
• SMILES: O=C(Nc1nc2ccc(-c3ccncc3)nc2s1)[C@H](CC1CCCC1)c1ccc(S(=O)(=O)N2CCNC3(CC3)C2)cc1
• InChI: InChI=1S/C31H34N6O3S2/c38-28(36-30-35-27-10-9-26(34-29(27)41-30)23-11-15-32-16-12-23)25(19-21-3-1-2-4-21)22-5-7-24(8-6-22)42(39,40)37-18-17-33-31(20-37)13-14-31/h5-12,15-16,21,25,33H,1-4,13-14,17-20H2,(H,35,36,38)/t25-/m1/s1
• InChIKey: YIIFTZTYBDXNBH-RUZDIDTESA-N
• XLogP: 5.18
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?

The IUPAC name of (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide (CID 89249609) is (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide.

What is the SMILES notation for (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?

The canonical SMILES for (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide is O=C(Nc1nc2ccc(-c3ccncc3)nc2s1)[C@H](CC1CCCC1)c1ccc(S(=O)(=O)N2CCNC3(CC3)C2)cc1.

What is the InChIKey of (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?

The InChIKey is YIIFTZTYBDXNBH-RUZDIDTESA-N. The full InChI is InChI=1S/C31H34N6O3S2/c38-28(36-30-35-27-10-9-26(34-29(27)41-30)23-11-15-32-16-12-23)25(19-21-3-1-2-4-21)22-5-7-24(8-6-22)42(39,40)37-18-17-33-31(20-37)13-14-31/h5-12,15-16,21,25,33H,1-4,13-14,17-20H2,(H,35,36,38)/t25-/m1/s1.

What are the key properties of (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?

(2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide has a molecular weight of 602.79 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopentyl-2-[4-(4,7-diazaspiro[2.5]octan-7-ylsulfonyl)phenyl]-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide is sourced from PubChem (CID 89249609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).