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

C19H25ClN4O3S — CID 69360834

IUPAC1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
SMILESCCc1cc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C19H25ClN4O3S/c1-2-15-9-18(23-27-15)22-19(26)21-14(12-25)7-8-24-10-17(11-24)28-16-5-3-13(20)4-6-16/h3-6,9,14,17,25H,2,7-8,10-12H2,1H3,(H2,21,22,23,26)/t14-/m0/s1
InChIKeyONVSSXBJKDDPFT-AWEZNQCLSA-N
MW424.95 g/mol
LogP3.24
Rot. Bonds9

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

1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (PubChem CID 69360834) has the molecular formula C19H25ClN4O3S and a molecular weight of 424.95 g/mol. Its IUPAC name is 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
PubChem CID69360834
Molecular FormulaC19H25ClN4O3S
Molecular Weight424.95 g/mol
Exact Mass424.13
IUPAC Name1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
SMILESCCc1cc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C19H25ClN4O3S/c1-2-15-9-18(23-27-15)22-19(26)21-14(12-25)7-8-24-10-17(11-24)28-16-5-3-13(20)4-6-16/h3-6,9,14,17,25H,2,7-8,10-12H2,1H3,(H2,21,22,23,26)/t14-/m0/s1
InChIKeyONVSSXBJKDDPFT-AWEZNQCLSA-N
XLogP3.24
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (CID 69360834) is 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea is CCc1cc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)no1.
What is the InChIKey of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
The InChIKey is ONVSSXBJKDDPFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25ClN4O3S/c1-2-15-9-18(23-27-15)22-19(26)21-14(12-25)7-8-24-10-17(11-24)28-16-5-3-13(20)4-6-16/h3-6,9,14,17,25H,2,7-8,10-12H2,1H3,(H2,21,22,23,26)/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea has a molecular weight of 424.95 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 69360834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).