1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride

C21H25ClN6OS — CID 69410895

About 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride

1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride (PubChem CID 69410895) has the molecular formula C21H25ClN6OS and a molecular weight of 444.99 g/mol. Its IUPAC name is 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride
• PubChem CID: 69410895
• Molecular Formula: C21H25ClN6OS
• Molecular Weight: 444.99 g/mol
• Exact Mass: 444.15
• IUPAC Name: 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride
• SMILES: Cl.O=C(Nc1cccc(CN2CCCCCC2)n1)Nc1csc(-c2ccncc2)n1
• InChI: InChI=1S/C21H24N6OS.ClH/c28-21(26-19-15-29-20(24-19)16-8-10-22-11-9-16)25-18-7-5-6-17(23-18)14-27-12-3-1-2-4-13-27;/h5-11,15H,1-4,12-14H2,(H2,23,25,26,28);1H
• InChIKey: KWGRXPLECMFSBH-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.99
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride?

The IUPAC name of 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride (CID 69410895) is 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride.

What is the SMILES notation for 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride?

The canonical SMILES for 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride is Cl.O=C(Nc1cccc(CN2CCCCCC2)n1)Nc1csc(-c2ccncc2)n1.

What is the InChIKey of 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride?

The InChIKey is KWGRXPLECMFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS.ClH/c28-21(26-19-15-29-20(24-19)16-8-10-22-11-9-16)25-18-7-5-6-17(23-18)14-27-12-3-1-2-4-13-27;/h5-11,15H,1-4,12-14H2,(H2,23,25,26,28);1H.

What are the key properties of 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride?

1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride has a molecular weight of 444.99 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride is sourced from PubChem (CID 69410895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).