N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

C20H20N2O4S — CID 108557309

IUPACN-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCN(C(=O)c2ccccc2S)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4S/c23-19(13-5-6-16-17(11-13)26-12-25-16)21-14-7-9-22(10-8-14)20(24)15-3-1-2-4-18(15)27/h1-6,11,14,27H,7-10,12H2,(H,21,23)
InChIKeyLUWKAKDYMIJJRO-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.74
Rot. Bonds3

About N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 108557309) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID108557309
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCN(C(=O)c2ccccc2S)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4S/c23-19(13-5-6-16-17(11-13)26-12-25-16)21-14-7-9-22(10-8-14)20(24)15-3-1-2-4-18(15)27/h1-6,11,14,27H,7-10,12H2,(H,21,23)
InChIKeyLUWKAKDYMIJJRO-UHFFFAOYSA-N
XLogP2.74
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid
CID 113083315
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588
3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
CID 108557610
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334
4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
CID 108550521
N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151858
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557265
3-(1,3-benzodioxole-5-carbonylamino)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 42853946
3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 46049134
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2,2-dichloroacetamide
CID 108566835

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 108557309) is N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is O=C(NC1CCN(C(=O)c2ccccc2S)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LUWKAKDYMIJJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c23-19(13-5-6-16-17(11-13)26-12-25-16)21-14-7-9-22(10-8-14)20(24)15-3-1-2-4-18(15)27/h1-6,11,14,27H,7-10,12H2,(H,21,23).
What are the key properties of N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 108557309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).