N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine

C17H17ClN2S — CID 43078244

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
SMILESCCC(NCc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2S/c1-2-14(12-7-9-13(18)10-8-12)19-11-17-20-15-5-3-4-6-16(15)21-17/h3-10,14,19H,2,11H2,1H3
InChIKeyAFISCKGYMBLQAB-UHFFFAOYSA-N
MW316.86 g/mol
LogP5.19
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine

N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine (PubChem CID 43078244) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
PubChem CID43078244
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
SMILESCCC(NCc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2S/c1-2-14(12-7-9-13(18)10-8-12)19-11-17-20-15-5-3-4-6-16(15)21-17/h3-10,14,19H,2,11H2,1H3
InChIKeyAFISCKGYMBLQAB-UHFFFAOYSA-N
XLogP5.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.86
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea
CID 55502386
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871093
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine
CID 43768933
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
CID 26629588
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43080820
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
CID 104631916

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine (CID 43078244) is N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine is CCC(NCc1nc2ccccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine?
The InChIKey is AFISCKGYMBLQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-2-14(12-7-9-13(18)10-8-12)19-11-17-20-15-5-3-4-6-16(15)21-17/h3-10,14,19H,2,11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine has a molecular weight of 316.86 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine is sourced from PubChem (CID 43078244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).