trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

C21H20N2O3S — CID 31670859

IUPACtrans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H20N2O3S/c24-20(22-13-9-10-17-18(11-13)26-12-25-17)14-5-1-2-6-15(14)21-23-16-7-3-4-8-19(16)27-21/h3-4,7-11,14-15H,1-2,5-6,12H2,(H,22,24)/t14-,15-/m1/s1
InChIKeyZWHQHPWLFIWEEE-HUUCEWRRSA-N
MW380.47 g/mol
LogP4.94
Rot. Bonds3

About trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 31670859) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID31670859
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Nametrans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H20N2O3S/c24-20(22-13-9-10-17-18(11-13)26-12-25-17)14-5-1-2-6-15(14)21-23-16-7-3-4-8-19(16)27-21/h3-4,7-11,14-15H,1-2,5-6,12H2,(H,22,24)/t14-,15-/m1/s1
InChIKeyZWHQHPWLFIWEEE-HUUCEWRRSA-N
XLogP4.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560605
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 7435569
6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide
CID 55962248
N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
CID 8995705
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 17428185
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-morpholin-4-ylmethanone
CID 47007759
N-(1,3-benzodioxol-5-yl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605436
cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 94667553
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9389340
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560626
1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
CID 32836849

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 31670859) is trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is ZWHQHPWLFIWEEE-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-20(22-13-9-10-17-18(11-13)26-12-25-17)14-5-1-2-6-15(14)21-23-16-7-3-4-8-19(16)27-21/h3-4,7-11,14-15H,1-2,5-6,12H2,(H,22,24)/t14-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 31670859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).