N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide

C27H34N2O4S — CID 124736449

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1N(Cc1ccc2c(c1)OCO2)C(=O)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C27H34N2O4S/c1-18-5-3-6-22(19(18)2)29(16-20-8-9-23-24(15-20)33-17-32-23)26(30)21-10-12-28(13-11-21)27(31)25-7-4-14-34-25/h4,7-9,14-15,18-19,21-22H,3,5-6,10-13,16-17H2,1-2H3/t18-,19+,22+/m1/s1
InChIKeyOYYXQWDCYHCSSU-DXIQSLLYSA-N
MW482.65 g/mol
LogP5.18
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 124736449) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
PubChem CID124736449
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1N(Cc1ccc2c(c1)OCO2)C(=O)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C27H34N2O4S/c1-18-5-3-6-22(19(18)2)29(16-20-8-9-23-24(15-20)33-17-32-23)26(30)21-10-12-28(13-11-21)27(31)25-7-4-14-34-25/h4,7-9,14-15,18-19,21-22H,3,5-6,10-13,16-17H2,1-2H3/t18-,19+,22+/m1/s1
InChIKeyOYYXQWDCYHCSSU-DXIQSLLYSA-N
XLogP5.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 9479280
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55437900
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 51306894
1-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 124853194
1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 95762529
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55712469
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 32544635
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 98786905
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 55733513
N-benzyl-N-propan-2-yl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224062
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (CID 124736449) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide is C[C@H]1[C@H](C)CCC[C@@H]1N(Cc1ccc2c(c1)OCO2)C(=O)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is OYYXQWDCYHCSSU-DXIQSLLYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-18-5-3-6-22(19(18)2)29(16-20-8-9-23-24(15-20)33-17-32-23)26(30)21-10-12-28(13-11-21)27(31)25-7-4-14-34-25/h4,7-9,14-15,18-19,21-22H,3,5-6,10-13,16-17H2,1-2H3/t18-,19+,22+/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 482.65 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 124736449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).