3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile

C15H19N3S — CID 115574403

IUPAC3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)Cc1nc2ccccc2s1
InChIInChI=1S/C15H19N3S/c1-12(2)10-18(9-5-8-16)11-15-17-13-6-3-4-7-14(13)19-15/h3-4,6-7,12H,5,9-11H2,1-2H3
InChIKeyKGVAFLAVXUWILW-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.67
Rot. Bonds6

About 3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile

3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile (PubChem CID 115574403) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile
PubChem CID115574403
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)Cc1nc2ccccc2s1
InChIInChI=1S/C15H19N3S/c1-12(2)10-18(9-5-8-16)11-15-17-13-6-3-4-7-14(13)19-15/h3-4,6-7,12H,5,9-11H2,1-2H3
InChIKeyKGVAFLAVXUWILW-UHFFFAOYSA-N
XLogP3.67
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine
CID 104632043
3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide
CID 174781369
3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 80614069
3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 55028558
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 54940299
3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 65476575
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
CID 79818549
5-[2-cyanoethyl(2-methylpropyl)amino]pentanenitrile
CID 55028946
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile (CID 115574403) is 3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)Cc1nc2ccccc2s1.
What is the InChIKey of 3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile?
The InChIKey is KGVAFLAVXUWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-12(2)10-18(9-5-8-16)11-15-17-13-6-3-4-7-14(13)19-15/h3-4,6-7,12H,5,9-11H2,1-2H3.
What are the key properties of 3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile?
3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile has a molecular weight of 273.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 115574403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).