3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C14H16ClN3O3S — CID 71939531

IUPAC3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCNC(=O)C1CC(c2ccc(Cl)s2)=NO1)C1CC1
InChIInChI=1S/C14H16ClN3O3S/c15-12-4-3-11(22-12)9-7-10(21-18-9)14(20)17-6-5-16-13(19)8-1-2-8/h3-4,8,10H,1-2,5-7H2,(H,16,19)(H,17,20)
InChIKeyPHADWBBPUDHILA-UHFFFAOYSA-N
MW341.82 g/mol
LogP1.54
Rot. Bonds6

About 3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 71939531) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID71939531
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCNC(=O)C1CC(c2ccc(Cl)s2)=NO1)C1CC1
InChIInChI=1S/C14H16ClN3O3S/c15-12-4-3-11(22-12)9-7-10(21-18-9)14(20)17-6-5-16-13(19)8-1-2-8/h3-4,8,10H,1-2,5-7H2,(H,16,19)(H,17,20)
InChIKeyPHADWBBPUDHILA-UHFFFAOYSA-N
XLogP1.54
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-chlorothiophen-2-yl)-N-prop-2-ynyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47301490
3-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51088784
(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
N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60527538
3-(5-chlorothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60527226
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-(4-cyclopentylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51121190
3-(5-chlorothiophen-2-yl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55872638
(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97084934
3-(5-chlorothiophen-2-yl)-N-[6-(diethylamino)-3-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55881159
N-(2-bromo-4-methylphenyl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60529615

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 71939531) is 3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCNC(=O)C1CC(c2ccc(Cl)s2)=NO1)C1CC1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PHADWBBPUDHILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c15-12-4-3-11(22-12)9-7-10(21-18-9)14(20)17-6-5-16-13(19)8-1-2-8/h3-4,8,10H,1-2,5-7H2,(H,16,19)(H,17,20).
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 341.82 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 71939531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).