5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile

C15H10ClN3OS — CID 661245

IUPAC5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2cccs2)oc1NCc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClN3OS/c16-11-5-3-10(4-6-11)9-18-14-12(8-17)19-15(20-14)13-2-1-7-21-13/h1-7,18H,9H2
InChIKeyAFILDYDBLXSSMU-UHFFFAOYSA-N
MW315.79 g/mol
LogP4.54
Rot. Bonds4

About 5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile

5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile (PubChem CID 661245) has the molecular formula C15H10ClN3OS and a molecular weight of 315.79 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
PubChem CID661245
Molecular FormulaC15H10ClN3OS
Molecular Weight315.79 g/mol
Exact Mass315.02
IUPAC Name5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2cccs2)oc1NCc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClN3OS/c16-11-5-3-10(4-6-11)9-18-14-12(8-17)19-15(20-14)13-2-1-7-21-13/h1-7,18H,9H2
InChIKeyAFILDYDBLXSSMU-UHFFFAOYSA-N
XLogP4.54
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile (CID 661245) is 5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2cccs2)oc1NCc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is AFILDYDBLXSSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3OS/c16-11-5-3-10(4-6-11)9-18-14-12(8-17)19-15(20-14)13-2-1-7-21-13/h1-7,18H,9H2.
What are the key properties of 5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?
5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 315.79 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 661245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).