(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C18H16ClN3O4S — CID 8849047

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCc1cc(-c2cccs2)on1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O4S/c19-12-5-3-11(4-6-12)14(21-18(20)24)9-17(23)25-10-13-8-15(26-22-13)16-2-1-7-27-16/h1-8,14H,9-10H2,(H3,20,21,24)/t14-/m0/s1
InChIKeyBBPBMOUZEQTPRD-AWEZNQCLSA-N
MW405.86 g/mol
LogP3.90
Rot. Bonds7

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8849047) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8849047
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCc1cc(-c2cccs2)on1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O4S/c19-12-5-3-11(4-6-12)14(21-18(20)24)9-17(23)25-10-13-8-15(26-22-13)16-2-1-7-27-16/h1-8,14H,9-10H2,(H3,20,21,24)/t14-/m0/s1
InChIKeyBBPBMOUZEQTPRD-AWEZNQCLSA-N
XLogP3.90
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8849048
(5-phenyl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807605
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-benzamido-3-phenylpropanoate
CID 55404439
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 8749702
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 8649683
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 24648260
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 6-(carbamoylamino)hexanoate
CID 8973434
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(5-phenyl-1,2-oxazol-3-yl)methyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55399477
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8849047) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is NC(=O)N[C@@H](CC(=O)OCc1cc(-c2cccs2)on1)c1ccc(Cl)cc1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is BBPBMOUZEQTPRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c19-12-5-3-11(4-6-12)14(21-18(20)24)9-17(23)25-10-13-8-15(26-22-13)16-2-1-7-27-16/h1-8,14H,9-10H2,(H3,20,21,24)/t14-/m0/s1.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 405.86 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8849047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).