1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea

C19H25ClN4O4S — CID 69359197

IUPAC1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
SMILESCCc1cc(NC(=O)NC(CO)CCN2CC([S@](=O)c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C19H25ClN4O4S/c1-2-15-9-18(23-28-15)22-19(26)21-14(12-25)7-8-24-10-17(11-24)29(27)16-5-3-13(20)4-6-16/h3-6,9,14,17,25H,2,7-8,10-12H2,1H3,(H2,21,22,23,26)/t14?,29-/m1/s1
InChIKeySRGMHLUQUHSMFB-DLWUMSGBSA-N
MW440.95 g/mol
LogP2.25
Rot. Bonds9

About 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea

1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (PubChem CID 69359197) has the molecular formula C19H25ClN4O4S and a molecular weight of 440.95 g/mol. Its IUPAC name is 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
PubChem CID69359197
Molecular FormulaC19H25ClN4O4S
Molecular Weight440.95 g/mol
Exact Mass440.13
IUPAC Name1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
SMILESCCc1cc(NC(=O)NC(CO)CCN2CC([S@](=O)c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C19H25ClN4O4S/c1-2-15-9-18(23-28-15)22-19(26)21-14(12-25)7-8-24-10-17(11-24)29(27)16-5-3-13(20)4-6-16/h3-6,9,14,17,25H,2,7-8,10-12H2,1H3,(H2,21,22,23,26)/t14?,29-/m1/s1
InChIKeySRGMHLUQUHSMFB-DLWUMSGBSA-N
XLogP2.25
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (CID 69359197) is 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea is CCc1cc(NC(=O)NC(CO)CCN2CC([S@](=O)c3ccc(Cl)cc3)C2)no1.
What is the InChIKey of 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
The InChIKey is SRGMHLUQUHSMFB-DLWUMSGBSA-N. The full InChI is InChI=1S/C19H25ClN4O4S/c1-2-15-9-18(23-28-15)22-19(26)21-14(12-25)7-8-24-10-17(11-24)29(27)16-5-3-13(20)4-6-16/h3-6,9,14,17,25H,2,7-8,10-12H2,1H3,(H2,21,22,23,26)/t14?,29-/m1/s1.
What are the key properties of 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea has a molecular weight of 440.95 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 69359197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).