1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea

C19H22N6OS — CID 122570891

About 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea

1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea (PubChem CID 122570891) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
• PubChem CID: 122570891
• Molecular Formula: C19H22N6OS
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.16
• IUPAC Name: 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
• SMILES: CN(Cc1n[nH]c2c1CCC2)C(=O)NCCc1csc(-c2cccnc2)n1
• InChI: InChI=1S/C19H22N6OS/c1-25(11-17-15-5-2-6-16(15)23-24-17)19(26)21-9-7-14-12-27-18(22-14)13-4-3-8-20-10-13/h3-4,8,10,12H,2,5-7,9,11H2,1H3,(H,21,26)(H,23,24)
• InChIKey: IAPOJSCURYJMDN-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?

The IUPAC name of 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea (CID 122570891) is 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea.

What is the SMILES notation for 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?

The canonical SMILES for 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea is CN(Cc1n[nH]c2c1CCC2)C(=O)NCCc1csc(-c2cccnc2)n1.

What is the InChIKey of 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?

The InChIKey is IAPOJSCURYJMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-25(11-17-15-5-2-6-16(15)23-24-17)19(26)21-9-7-14-12-27-18(22-14)13-4-3-8-20-10-13/h3-4,8,10,12H,2,5-7,9,11H2,1H3,(H,21,26)(H,23,24).

What are the key properties of 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?

1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea has a molecular weight of 382.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea is sourced from PubChem (CID 122570891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).