3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile

C14H14ClN3S — CID 102665510

IUPAC3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile
SMILESCc1ncsc1CN(C)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H14ClN3S/c1-10-14(19-9-17-10)8-18(2)7-12-4-3-11(6-16)5-13(12)15/h3-5,9H,7-8H2,1-2H3
InChIKeyDDLSHPUIAVYALD-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.61
Rot. Bonds4

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

3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile (PubChem CID 102665510) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile
PubChem CID102665510
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile
SMILESCc1ncsc1CN(C)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H14ClN3S/c1-10-14(19-9-17-10)8-18(2)7-12-4-3-11(6-16)5-13(12)15/h3-5,9H,7-8H2,1-2H3
InChIKeyDDLSHPUIAVYALD-UHFFFAOYSA-N
XLogP3.61
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 102666263
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
[4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]methanamine
CID 64768539
2-chloro-5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]aniline
CID 63842276
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]acetamide
CID 102665299
3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile
CID 102665321
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
1-[4-fluoro-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 107455085
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 102665445
2-[2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]acetic acid
CID 115462913
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 102665377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile (CID 102665510) is 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile is Cc1ncsc1CN(C)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile?
The InChIKey is DDLSHPUIAVYALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-10-14(19-9-17-10)8-18(2)7-12-4-3-11(6-16)5-13(12)15/h3-5,9H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile?
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile has a molecular weight of 291.81 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 102665510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).