1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea

C19H22N4O4S — CID 66611008

IUPAC1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2C3CCC2COC3)cc1
InChIInChI=1S/C19H22N4O4S/c24-19(21-11-14-2-1-9-20-10-14)22-15-3-7-18(8-4-15)28(25,26)23-16-5-6-17(23)13-27-12-16/h1-4,7-10,16-17H,5-6,11-13H2,(H2,21,22,24)
InChIKeyMBWVUAOCXJXCNQ-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.96
Rot. Bonds5

About 1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611008) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611008
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2C3CCC2COC3)cc1
InChIInChI=1S/C19H22N4O4S/c24-19(21-11-14-2-1-9-20-10-14)22-15-3-7-18(8-4-15)28(25,26)23-16-5-6-17(23)13-27-12-16/h1-4,7-10,16-17H,5-6,11-13H2,(H2,21,22,24)
InChIKeyMBWVUAOCXJXCNQ-UHFFFAOYSA-N
XLogP1.96
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611008) is 1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2C3CCC2COC3)cc1.
What is the InChIKey of 1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is MBWVUAOCXJXCNQ-UHFFFAOYSA-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)23-16-5-6-17(23)13-27-12-16/h1-4,7-10,16-17H,5-6,11-13H2,(H2,21,22,24).
What are the key properties of 1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)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-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).