3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide

C21H24N2O2S — CID 108557610

IUPAC3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
SMILESCc1ccc(C(=O)NC2CCN(C(=O)c3ccccc3S)CC2)cc1C
InChIInChI=1S/C21H24N2O2S/c1-14-7-8-16(13-15(14)2)20(24)22-17-9-11-23(12-10-17)21(25)18-5-3-4-6-19(18)26/h3-8,13,17,26H,9-12H2,1-2H3,(H,22,24)
InChIKeyBFSNMKWPKRWOCS-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.63
Rot. Bonds3

About 3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide

3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide (PubChem CID 108557610) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
PubChem CID108557610
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
SMILESCc1ccc(C(=O)NC2CCN(C(=O)c3ccccc3S)CC2)cc1C
InChIInChI=1S/C21H24N2O2S/c1-14-7-8-16(13-15(14)2)20(24)22-17-9-11-23(12-10-17)21(25)18-5-3-4-6-19(18)26/h3-8,13,17,26H,9-12H2,1-2H3,(H,22,24)
InChIKeyBFSNMKWPKRWOCS-UHFFFAOYSA-N
XLogP3.63
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
CID 108550521
N-[1-(4-methylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554659
N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557309
2-chloro-N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]benzamide
CID 108550857
N-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-3,4-dimethylbenzamide
CID 108557638
methyl N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]carbamate
CID 108565841
2,6-dimethoxy-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
CID 108549795
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554761
N-[1-(2-methylbenzoyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110820250
4-(dimethylamino)-N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]benzamide
CID 108557983
N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554724
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide (CID 108557610) is 3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide is Cc1ccc(C(=O)NC2CCN(C(=O)c3ccccc3S)CC2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide?
The InChIKey is BFSNMKWPKRWOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-7-8-16(13-15(14)2)20(24)22-17-9-11-23(12-10-17)21(25)18-5-3-4-6-19(18)26/h3-8,13,17,26H,9-12H2,1-2H3,(H,22,24).
What are the key properties of 3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide?
3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide has a molecular weight of 368.50 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 108557610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).