N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine

C16H22N2O2S2 — CID 71983420

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine
SMILESCN(Cc1nc2ccccc2s1)C1CCCCC1S(C)(=O)=O
InChIInChI=1S/C16H22N2O2S2/c1-18(13-8-4-6-10-15(13)22(2,19)20)11-16-17-12-7-3-5-9-14(12)21-16/h3,5,7,9,13,15H,4,6,8,10-11H2,1-2H3
InChIKeyBYRVBQHUTOSROJ-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.08
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine (PubChem CID 71983420) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine
PubChem CID71983420
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine
SMILESCN(Cc1nc2ccccc2s1)C1CCCCC1S(C)(=O)=O
InChIInChI=1S/C16H22N2O2S2/c1-18(13-8-4-6-10-15(13)22(2,19)20)11-16-17-12-7-3-5-9-14(12)21-16/h3,5,7,9,13,15H,4,6,8,10-11H2,1-2H3
InChIKeyBYRVBQHUTOSROJ-UHFFFAOYSA-N
XLogP3.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
cis-(1S,2R)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
CID 124777349
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
CID 164665828
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
3-(1,3-benzothiazol-2-yl)-N-methyl-N-(2-methylcyclohexyl)propanamide
CID 134004172
trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine
CID 96567800
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclohexane-1-carboxamide
CID 63042696
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 103813341
N-(1,3-benzothiazol-2-ylmethyl)-3-[cyclohexyl(methyl)sulfamoyl]-N-methylbenzamide
CID 17411471
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine (CID 71983420) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine is CN(Cc1nc2ccccc2s1)C1CCCCC1S(C)(=O)=O.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The InChIKey is BYRVBQHUTOSROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-18(13-8-4-6-10-15(13)22(2,19)20)11-16-17-12-7-3-5-9-14(12)21-16/h3,5,7,9,13,15H,4,6,8,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine has a molecular weight of 338.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 71983420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).