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

C16H12ClN5O2S — CID 75463209

IUPAC3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2ncn[nH]2)cc1)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C16H12ClN5O2S/c17-14-6-5-13(25-14)11-7-12(24-22-11)16(23)20-10-3-1-9(2-4-10)15-18-8-19-21-15/h1-6,8,12H,7H2,(H,20,23)(H,18,19,21)
InChIKeyKFKKYQGQSHJNPZ-UHFFFAOYSA-N
MW373.83 g/mol
LogP3.32
Rot. Bonds4

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

3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 75463209) has the molecular formula C16H12ClN5O2S and a molecular weight of 373.83 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID75463209
Molecular FormulaC16H12ClN5O2S
Molecular Weight373.83 g/mol
Exact Mass373.04
IUPAC Name3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2ncn[nH]2)cc1)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C16H12ClN5O2S/c17-14-6-5-13(25-14)11-7-12(24-22-11)16(23)20-10-3-1-9(2-4-10)15-18-8-19-21-15/h1-6,8,12H,7H2,(H,20,23)(H,18,19,21)
InChIKeyKFKKYQGQSHJNPZ-UHFFFAOYSA-N
XLogP3.32
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 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) is 3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ccc(-c2ncn[nH]2)cc1)C1CC(c2ccc(Cl)s2)=NO1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is KFKKYQGQSHJNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2S/c17-14-6-5-13(25-14)11-7-12(24-22-11)16(23)20-10-3-1-9(2-4-10)15-18-8-19-21-15/h1-6,8,12H,7H2,(H,20,23)(H,18,19,21).
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 373.83 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 75463209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).