2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile

C15H15N3S — CID 177309377

IUPAC2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
SMILESCc1ncsc1-c1ccc(C#N)c(NC2CCC2)c1
InChIInChI=1S/C15H15N3S/c1-10-15(19-9-17-10)11-5-6-12(8-16)14(7-11)18-13-3-2-4-13/h5-7,9,13,18H,2-4H2,1H3
InChIKeyKOCRQYGAXIECSG-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.95
Rot. Bonds3

About 2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile

2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile (PubChem CID 177309377) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
PubChem CID177309377
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
SMILESCc1ncsc1-c1ccc(C#N)c(NC2CCC2)c1
InChIInChI=1S/C15H15N3S/c1-10-15(19-9-17-10)11-5-6-12(8-16)14(7-11)18-13-3-2-4-13/h5-7,9,13,18H,2-4H2,1H3
InChIKeyKOCRQYGAXIECSG-UHFFFAOYSA-N
XLogP3.95
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
The IUPAC name of 2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile (CID 177309377) is 2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile.
What is the SMILES notation for 2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
The canonical SMILES for 2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile is Cc1ncsc1-c1ccc(C#N)c(NC2CCC2)c1.
What is the InChIKey of 2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
The InChIKey is KOCRQYGAXIECSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-10-15(19-9-17-10)11-5-6-12(8-16)14(7-11)18-13-3-2-4-13/h5-7,9,13,18H,2-4H2,1H3.
What are the key properties of 2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile is sourced from PubChem (CID 177309377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).