1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine

C17H18N2S — CID 61100465

IUPAC1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
SMILESCC(CC(N)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H18N2S/c1-12(13-7-3-2-4-8-13)11-14(18)17-19-15-9-5-6-10-16(15)20-17/h2-10,12,14H,11,18H2,1H3
InChIKeyZOZBKWKPLFVTRV-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.49
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine

1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine (PubChem CID 61100465) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
PubChem CID61100465
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
SMILESCC(CC(N)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H18N2S/c1-12(13-7-3-2-4-8-13)11-14(18)17-19-15-9-5-6-10-16(15)20-17/h2-10,12,14H,11,18H2,1H3
InChIKeyZOZBKWKPLFVTRV-UHFFFAOYSA-N
XLogP4.49
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 82384630
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine
CID 24699449
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
1-(1,3-benzothiazol-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
CID 115524719
1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethanamine
CID 43314623
1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine
CID 43314644
1-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 43314632
1-(1,3-benzothiazol-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 43314618
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine (CID 61100465) is 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine is CC(CC(N)c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine?
The InChIKey is ZOZBKWKPLFVTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12(13-7-3-2-4-8-13)11-14(18)17-19-15-9-5-6-10-16(15)20-17/h2-10,12,14H,11,18H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine?
1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine has a molecular weight of 282.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine is sourced from PubChem (CID 61100465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).