3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile

C15H16ClN3S — CID 102664197

IUPAC3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile
SMILESCc1nc(C)c(C(C)NCc2ccc(C#N)cc2Cl)s1
InChIInChI=1S/C15H16ClN3S/c1-9(15-10(2)19-11(3)20-15)18-8-13-5-4-12(7-17)6-14(13)16/h4-6,9,18H,8H2,1-3H3
InChIKeyLYWPAYXIEITKEU-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.14
Rot. Bonds4

About 3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile

3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile (PubChem CID 102664197) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile
PubChem CID102664197
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile
SMILESCc1nc(C)c(C(C)NCc2ccc(C#N)cc2Cl)s1
InChIInChI=1S/C15H16ClN3S/c1-9(15-10(2)19-11(3)20-15)18-8-13-5-4-12(7-17)6-14(13)16/h4-6,9,18H,8H2,1-3H3
InChIKeyLYWPAYXIEITKEU-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 102664604
N-[(2,5-dichlorophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 65315816
3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]pyridine-2-carbonitrile
CID 62895913
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
2,4-dichloro-6-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenol
CID 61192165
3-chloro-4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzonitrile
CID 102676337
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
N-[(2-chloro-3-fluorophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 112651900
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 63752283
3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 102664293
N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665009
N-[(2-bromophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 61059932

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile (CID 102664197) is 3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile is Cc1nc(C)c(C(C)NCc2ccc(C#N)cc2Cl)s1.
What is the InChIKey of 3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile?
The InChIKey is LYWPAYXIEITKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-9(15-10(2)19-11(3)20-15)18-8-13-5-4-12(7-17)6-14(13)16/h4-6,9,18H,8H2,1-3H3.
What are the key properties of 3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile?
3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile has a molecular weight of 305.83 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 102664197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).