N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H13Cl2N3O3S — CID 55891968

IUPACN-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCNC(=O)c1cc(NC(=O)C2CC(c3ccc(Cl)s3)=NO2)ccc1Cl
InChIInChI=1S/C16H13Cl2N3O3S/c1-19-15(22)9-6-8(2-3-10(9)17)20-16(23)12-7-11(21-24-12)13-4-5-14(18)25-13/h2-6,12H,7H2,1H3,(H,19,22)(H,20,23)
InChIKeyVMPMGHGVODBVAW-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.55
Rot. Bonds4

About N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 55891968) has the molecular formula C16H13Cl2N3O3S and a molecular weight of 398.27 g/mol. Its IUPAC name is N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID55891968
Molecular FormulaC16H13Cl2N3O3S
Molecular Weight398.27 g/mol
Exact Mass397.01
IUPAC NameN-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCNC(=O)c1cc(NC(=O)C2CC(c3ccc(Cl)s3)=NO2)ccc1Cl
InChIInChI=1S/C16H13Cl2N3O3S/c1-19-15(22)9-6-8(2-3-10(9)17)20-16(23)12-7-11(21-24-12)13-4-5-14(18)25-13/h2-6,12H,7H2,1H3,(H,19,22)(H,20,23)
InChIKeyVMPMGHGVODBVAW-UHFFFAOYSA-N
XLogP3.55
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60527538
3-(5-chlorothiophen-2-yl)-N-[6-(diethylamino)-3-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55881159
(5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97011500
3-(5-chlorothiophen-2-yl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55872638
3-(5-chlorothiophen-2-yl)-N-(4-cyclopentylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51121190
(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97084934
N-(2-bromo-4-methylphenyl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60529615
3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 75463209
(5R)-3-(5-chlorothiophen-2-yl)-N-(1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94191507
3-(5-chlorothiophen-2-yl)-N-(1-methylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47061847
3-(5-chlorothiophen-2-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55884214
3-(5-chlorothiophen-2-yl)-N-prop-2-ynyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47301490

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 55891968) is N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CNC(=O)c1cc(NC(=O)C2CC(c3ccc(Cl)s3)=NO2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is VMPMGHGVODBVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3S/c1-19-15(22)9-6-8(2-3-10(9)17)20-16(23)12-7-11(21-24-12)13-4-5-14(18)25-13/h2-6,12H,7H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 398.27 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 55891968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).