2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile

C15H16ClN3S — CID 133346252

IUPAC2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESCC(C)c1nc(C(C)Nc2ccc(C#N)c(Cl)c2)cs1
InChIInChI=1S/C15H16ClN3S/c1-9(2)15-19-14(8-20-15)10(3)18-12-5-4-11(7-17)13(16)6-12/h4-6,8-10,18H,1-3H3
InChIKeyXRQVASGACZCYFE-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.96
Rot. Bonds4

About 2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile

2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile (PubChem CID 133346252) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile
PubChem CID133346252
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESCC(C)c1nc(C(C)Nc2ccc(C#N)c(Cl)c2)cs1
InChIInChI=1S/C15H16ClN3S/c1-9(2)15-19-14(8-20-15)10(3)18-12-5-4-11(7-17)13(16)6-12/h4-6,8-10,18H,1-3H3
InChIKeyXRQVASGACZCYFE-UHFFFAOYSA-N
XLogP4.96
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 63938853
3,4-dichloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43670072
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
3,5-difluoro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 133346194
4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile
CID 114909699
2-chloro-4-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 43347988
4-[1-(2-aminophenyl)ethylamino]-2-chlorobenzonitrile
CID 55151861
2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
CID 43775118
2-chloro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile
CID 133365391
2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
CID 93300791
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
CID 107788207
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile (CID 133346252) is 2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile is CC(C)c1nc(C(C)Nc2ccc(C#N)c(Cl)c2)cs1.
What is the InChIKey of 2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The InChIKey is XRQVASGACZCYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-9(2)15-19-14(8-20-15)10(3)18-12-5-4-11(7-17)13(16)6-12/h4-6,8-10,18H,1-3H3.
What are the key properties of 2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile has a molecular weight of 305.83 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 133346252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).