1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

C23H29N5O4S2 — CID 90529400

About 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (PubChem CID 90529400) has the molecular formula C23H29N5O4S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• PubChem CID: 90529400
• Molecular Formula: C23H29N5O4S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.17
• IUPAC Name: 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• SMILES: O=C(Nc1nc2c(s1)CN(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2)NC1CCCC1
• InChI: InChI=1S/C23H29N5O4S2/c29-21(16-7-9-18(10-8-16)34(31,32)28-12-3-4-13-28)27-14-11-19-20(15-27)33-23(25-19)26-22(30)24-17-5-1-2-6-17/h7-10,17H,1-6,11-15H2,(H2,24,25,26,30)
• InChIKey: HRXQMDSLMFTEAU-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The IUPAC name of 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (CID 90529400) is 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The canonical SMILES for 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is O=C(Nc1nc2c(s1)CN(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2)NC1CCCC1.

What is the InChIKey of 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The InChIKey is HRXQMDSLMFTEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S2/c29-21(16-7-9-18(10-8-16)34(31,32)28-12-3-4-13-28)27-14-11-19-20(15-27)33-23(25-19)26-22(30)24-17-5-1-2-6-17/h7-10,17H,1-6,11-15H2,(H2,24,25,26,30).

What are the key properties of 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea has a molecular weight of 503.65 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is sourced from PubChem (CID 90529400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).