N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide

C22H25ClN2O2S — CID 24575407

IUPACN-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)CCCSc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H25ClN2O2S/c23-18-8-10-20(11-9-18)28-16-4-7-21(26)25-14-12-19(13-15-25)24-22(27)17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-16H2,(H,24,27)
InChIKeyRZDFVIBHOFAEFQ-UHFFFAOYSA-N
MW416.97 g/mol
LogP4.63
Rot. Bonds7

About N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide

N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide (PubChem CID 24575407) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide
PubChem CID24575407
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC NameN-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)CCCSc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H25ClN2O2S/c23-18-8-10-20(11-9-18)28-16-4-7-21(26)25-14-12-19(13-15-25)24-22(27)17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-16H2,(H,24,27)
InChIKeyRZDFVIBHOFAEFQ-UHFFFAOYSA-N
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247
N-[4-(4-benzamidopiperidin-1-yl)-4-oxobutyl]benzamide
CID 34423868
3-[4-(4-chlorophenyl)sulfanylbutanoylamino]-N-cyclopropylbenzamide
CID 26993661
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119644684
4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119400537
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-3-hydroxybenzamide
CID 108558340
N-[1-[4-[(4-chlorobenzoyl)amino]butanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512458
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
4-(4-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119538900
N-[2-(4-benzamidopiperidin-1-yl)-2-oxoethyl]benzamide
CID 34423890

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide (CID 24575407) is N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide is O=C(NC1CCN(C(=O)CCCSc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide?
The InChIKey is RZDFVIBHOFAEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c23-18-8-10-20(11-9-18)28-16-4-7-21(26)25-14-12-19(13-15-25)24-22(27)17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-16H2,(H,24,27).
What are the key properties of N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide?
N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide has a molecular weight of 416.97 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 24575407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).