4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile

C19H21N3OS — CID 133457450

IUPAC4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C19H21N3OS/c1-13(23)15-9-8-14(12-20)11-17(15)21-10-4-7-19-22-16-5-2-3-6-18(16)24-19/h8-9,11,21H,2-7,10H2,1H3
InChIKeyWPMNZHCLSPIRDS-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.14
Rot. Bonds6

About 4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile

4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile (PubChem CID 133457450) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile
PubChem CID133457450
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C19H21N3OS/c1-13(23)15-9-8-14(12-20)11-17(15)21-10-4-7-19-22-16-5-2-3-6-18(16)24-19/h8-9,11,21H,2-7,10H2,1H3
InChIKeyWPMNZHCLSPIRDS-UHFFFAOYSA-N
XLogP4.14
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
CID 75452823
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
2-hydroxy-4-methoxy-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 51135240
3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950
4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile
CID 133466059
4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 110441669
3-methylsulfonyl-2-nitro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]aniline
CID 133432582

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile (CID 133457450) is 4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1NCCCc1nc2c(s1)CCCC2.
What is the InChIKey of 4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile?
The InChIKey is WPMNZHCLSPIRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13(23)15-9-8-14(12-20)11-17(15)21-10-4-7-19-22-16-5-2-3-6-18(16)24-19/h8-9,11,21H,2-7,10H2,1H3.
What are the key properties of 4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile?
4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile has a molecular weight of 339.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile is sourced from PubChem (CID 133457450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).