1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C19H22N4O4S — CID 71735009

About 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 71735009) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 71735009
• Molecular Formula: C19H22N4O4S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.14
• IUPAC Name: 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)O3)cc1
• InChI: InChI=1S/C19H22N4O4S/c24-19(21-11-14-2-1-9-20-10-14)22-15-3-7-18(8-4-15)28(25,26)23-12-16-5-6-17(13-23)27-16/h1-4,7-10,16-17H,5-6,11-13H2,(H2,21,22,24)/t16-,17+
• InChIKey: CFPQKOXDIQRGKQ-CALCHBBNSA-N
• XLogP: 1.96
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 71735009) is 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)O3)cc1.

What is the InChIKey of 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is CFPQKOXDIQRGKQ-CALCHBBNSA-N. The full InChI is InChI=1S/C19H22N4O4S/c24-19(21-11-14-2-1-9-20-10-14)22-15-3-7-18(8-4-15)28(25,26)23-12-16-5-6-17(13-23)27-16/h1-4,7-10,16-17H,5-6,11-13H2,(H2,21,22,24)/t16-,17+.

What are the key properties of 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?

1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 402.48 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71735009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).