N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline

C20H22N2S — CID 164665828

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
SMILESc1ccc(N(Cc2nc3ccccc3s2)C2CCCCC2)cc1
InChIInChI=1S/C20H22N2S/c1-3-9-16(10-4-1)22(17-11-5-2-6-12-17)15-20-21-18-13-7-8-14-19(18)23-20/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2
InChIKeyPAWQLPPHNBYTLA-UHFFFAOYSA-N
MW322.48 g/mol
LogP5.64
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline

N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline (PubChem CID 164665828) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
PubChem CID164665828
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
SMILESc1ccc(N(Cc2nc3ccccc3s2)C2CCCCC2)cc1
InChIInChI=1S/C20H22N2S/c1-3-9-16(10-4-1)22(17-11-5-2-6-12-17)15-20-21-18-13-7-8-14-19(18)23-20/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2
InChIKeyPAWQLPPHNBYTLA-UHFFFAOYSA-N
XLogP5.64
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine
CID 104631988
N-(2-bromoethyl)-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 80675483
2-[1,3-benzothiazol-2-yl(cyclopentyl)amino]acetic acid
CID 60838670
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylpropanamide
CID 78774445
N'-(1,3-benzothiazol-2-yl)-N'-cyclohexylpropane-1,3-diamine
CID 60870636
N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 102871700
1,3-benzothiazol-2-ylmethyl(cyclopropylmethyl)carbamic acid
CID 89478773
6-[1,3-benzothiazol-2-ylmethyl(cyclopropyl)amino]pyrimidine-4-carboxamide
CID 138019769
3-(N-cyclohexylanilino)propanenitrile
CID 43183263
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine
CID 71983420
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1,3-benzothiazole
CID 104632521

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline (CID 164665828) is N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline is c1ccc(N(Cc2nc3ccccc3s2)C2CCCCC2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline?
The InChIKey is PAWQLPPHNBYTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-3-9-16(10-4-1)22(17-11-5-2-6-12-17)15-20-21-18-13-7-8-14-19(18)23-20/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline?
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline has a molecular weight of 322.48 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline is sourced from PubChem (CID 164665828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).