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

C21H23N5O4S — CID 90529441

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

1-cyclopentyl-3-[5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (PubChem CID 90529441) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• PubChem CID: 90529441
• Molecular Formula: C21H23N5O4S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.15
• IUPAC Name: 1-cyclopentyl-3-[5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• SMILES: O=C(Nc1nc2c(s1)CN(C(=O)Cn1c(=O)oc3ccccc31)CC2)NC1CCCC1
• InChI: InChI=1S/C21H23N5O4S/c27-18(12-26-15-7-3-4-8-16(15)30-21(26)29)25-10-9-14-17(11-25)31-20(23-14)24-19(28)22-13-5-1-2-6-13/h3-4,7-8,13H,1-2,5-6,9-12H2,(H2,22,23,24,28)
• InChIKey: VGRBAFOGIYZJBO-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 109.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-3-[5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (CID 90529441) is 1-cyclopentyl-3-[5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

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

The canonical SMILES for 1-cyclopentyl-3-[5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is O=C(Nc1nc2c(s1)CN(C(=O)Cn1c(=O)oc3ccccc31)CC2)NC1CCCC1.

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

The InChIKey is VGRBAFOGIYZJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c27-18(12-26-15-7-3-4-8-16(15)30-21(26)29)25-10-9-14-17(11-25)31-20(23-14)24-19(28)22-13-5-1-2-6-13/h3-4,7-8,13H,1-2,5-6,9-12H2,(H2,22,23,24,28).

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

1-cyclopentyl-3-[5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea has a molecular weight of 441.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is sourced from PubChem (CID 90529441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).