4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile

C14H13N3S — CID 75440277

IUPAC4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cnc(C3CC3)s2)cc1
InChIInChI=1S/C14H13N3S/c15-7-10-1-5-12(6-2-10)16-8-13-9-17-14(18-13)11-3-4-11/h1-2,5-6,9,11,16H,3-4,8H2
InChIKeyOIEQNIFACQPKLZ-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.50
Rot. Bonds4

About 4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile

4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile (PubChem CID 75440277) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile
PubChem CID75440277
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cnc(C3CC3)s2)cc1
InChIInChI=1S/C14H13N3S/c15-7-10-1-5-12(6-2-10)16-8-13-9-17-14(18-13)11-3-4-11/h1-2,5-6,9,11,16H,3-4,8H2
InChIKeyOIEQNIFACQPKLZ-UHFFFAOYSA-N
XLogP3.50
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]benzonitrile
CID 47283180
1-(2-cyclopentyl-1,3-thiazol-5-yl)-N-methylmethanamine
CID 61281926
4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile
CID 65243959
4-[(2-cyclopropylphenyl)methylamino]benzonitrile
CID 79979257
4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 133325866
4-[(5-methylpyrazin-2-yl)methylamino]benzonitrile
CID 62845592
4-[(2-piperidin-1-ylthieno[2,3-d][1,3]thiazol-5-yl)methylamino]benzonitrile
CID 155311047
N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 115699018
N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]propan-2-amine
CID 64984724
N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]oxolan-3-amine
CID 115757871
N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]pentan-2-amine
CID 115698852

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile (CID 75440277) is 4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile is N#Cc1ccc(NCc2cnc(C3CC3)s2)cc1.
What is the InChIKey of 4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The InChIKey is OIEQNIFACQPKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c15-7-10-1-5-12(6-2-10)16-8-13-9-17-14(18-13)11-3-4-11/h1-2,5-6,9,11,16H,3-4,8H2.
What are the key properties of 4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 75440277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).