(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide

C15H18ClN3O4 — CID 9470712

IUPAC(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C15H18ClN3O4/c1-3-17-14(21)9(2)18-13(20)6-7-19-11-5-4-10(16)8-12(11)23-15(19)22/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,21)(H,18,20)/t9-/m0/s1
InChIKeyHWGIYVLTIFSSHZ-VIFPVBQESA-N
MW339.78 g/mol
LogP1.28
Rot. Bonds6

About (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide

(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide (PubChem CID 9470712) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
PubChem CID9470712
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C15H18ClN3O4/c1-3-17-14(21)9(2)18-13(20)6-7-19-11-5-4-10(16)8-12(11)23-15(19)22/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,21)(H,18,20)/t9-/m0/s1
InChIKeyHWGIYVLTIFSSHZ-VIFPVBQESA-N
XLogP1.28
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-ethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]propanamide
CID 8756933
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 9033009
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 9181609
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 9225411
[(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium
CID 8938389
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396885
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]propanamide
CID 9154506
1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea
CID 9150561
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
[4-[[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]phenyl]methyl-diethylazanium
CID 8948610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide (CID 9470712) is (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide is CCNC(=O)[C@H](C)NC(=O)CCn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide?
The InChIKey is HWGIYVLTIFSSHZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18ClN3O4/c1-3-17-14(21)9(2)18-13(20)6-7-19-11-5-4-10(16)8-12(11)23-15(19)22/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,21)(H,18,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide?
(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide has a molecular weight of 339.78 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide is sourced from PubChem (CID 9470712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).