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

C21H26N4OS — CID 90529478

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

1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (PubChem CID 90529478) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• PubChem CID: 90529478
• Molecular Formula: C21H26N4OS
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.18
• IUPAC Name: 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• SMILES: O=C(Nc1nc2c(s1)CN(C/C=C/c1ccccc1)CC2)NC1CCCC1
• InChI: InChI=1S/C21H26N4OS/c26-20(22-17-10-4-5-11-17)24-21-23-18-12-14-25(15-19(18)27-21)13-6-9-16-7-2-1-3-8-16/h1-3,6-9,17H,4-5,10-15H2,(H2,22,23,24,26)/b9-6+
• InChIKey: JWOKXGSZFWCIGU-RMKNXTFCSA-N
• XLogP: 4.28
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (CID 90529478) is 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

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

The canonical SMILES for 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is O=C(Nc1nc2c(s1)CN(C/C=C/c1ccccc1)CC2)NC1CCCC1.

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

The InChIKey is JWOKXGSZFWCIGU-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H26N4OS/c26-20(22-17-10-4-5-11-17)24-21-23-18-12-14-25(15-19(18)27-21)13-6-9-16-7-2-1-3-8-16/h1-3,6-9,17H,4-5,10-15H2,(H2,22,23,24,26)/b9-6+.

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

1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea has a molecular weight of 382.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is sourced from PubChem (CID 90529478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).