(3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide

C21H22N2O4S — CID 42214526

IUPAC(3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
SMILESCSc1ccc(C(=O)[C@H]2CCCN(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H22N2O4S/c1-28-17-7-4-14(5-8-17)20(24)15-3-2-10-23(12-15)21(25)22-16-6-9-18-19(11-16)27-13-26-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyQHDDGPGYJYCPRC-HNNXBMFYSA-N
MW398.48 g/mol
LogP4.26
Rot. Bonds4

About (3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide

(3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide (PubChem CID 42214526) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
PubChem CID42214526
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
SMILESCSc1ccc(C(=O)[C@H]2CCCN(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H22N2O4S/c1-28-17-7-4-14(5-8-17)20(24)15-3-2-10-23(12-15)21(25)22-16-6-9-18-19(11-16)27-13-26-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyQHDDGPGYJYCPRC-HNNXBMFYSA-N
XLogP4.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(4-acetylphenyl)-3-(1,3-benzodioxole-5-carbonyl)piperidine-1-carboxamide
CID 42147863
N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 45190370
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
(3R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide
CID 42567311
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate
CID 42193338
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
N-(1,3-benzodioxol-5-yl)-4-methoxypiperidine-1-carboxamide
CID 47136087
N-(1,3-benzodioxol-5-yl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 970148

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide (CID 42214526) is (3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide is CSc1ccc(C(=O)[C@H]2CCCN(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide?
The InChIKey is QHDDGPGYJYCPRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-28-17-7-4-14(5-8-17)20(24)15-3-2-10-23(12-15)21(25)22-16-6-9-18-19(11-16)27-13-26-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide?
(3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide is sourced from PubChem (CID 42214526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).