3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide

C17H22N2OS — CID 9404918

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C17H22N2OS/c1-12-6-2-3-7-13(12)18-16(20)10-11-17-19-14-8-4-5-9-15(14)21-17/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,18,20)/t12-,13-/m0/s1
InChIKeySZOBCFGQGKFBOM-STQMWFEESA-N
MW302.44 g/mol
LogP3.92
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide (PubChem CID 9404918) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
PubChem CID9404918
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C17H22N2OS/c1-12-6-2-3-7-13(12)18-16(20)10-11-17-19-14-8-4-5-9-15(14)21-17/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,18,20)/t12-,13-/m0/s1
InChIKeySZOBCFGQGKFBOM-STQMWFEESA-N
XLogP3.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8906725
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-methylcyclohexyl)acetamide
CID 24537642
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8802357
3-(1,3-benzothiazol-2-yl)-N-methyl-N-(2-methylcyclohexyl)propanamide
CID 134004172
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 30618549
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9048133
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1429633
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 11936952
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 100839288
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 94121453

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide (CID 9404918) is 3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide is C[C@H]1CCCC[C@@H]1NC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is SZOBCFGQGKFBOM-STQMWFEESA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12-6-2-3-7-13(12)18-16(20)10-11-17-19-14-8-4-5-9-15(14)21-17/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,18,20)/t12-,13-/m0/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 302.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 9404918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).