2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide

C26H27ClN2OS — CID 134801209

IUPAC2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
SMILESCSc1ccc(-c2cccc(CN3CCC(NC(=O)c4ccccc4Cl)CC3)c2)cc1
InChIInChI=1S/C26H27ClN2OS/c1-31-23-11-9-20(10-12-23)21-6-4-5-19(17-21)18-29-15-13-22(14-16-29)28-26(30)24-7-2-3-8-25(24)27/h2-12,17,22H,13-16,18H2,1H3,(H,28,30)
InChIKeyUYTXSYUPGVPGAP-UHFFFAOYSA-N
MW451.04 g/mol
LogP6.12
Rot. Bonds6

About 2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide

2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide (PubChem CID 134801209) has the molecular formula C26H27ClN2OS and a molecular weight of 451.04 g/mol. Its IUPAC name is 2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
PubChem CID134801209
Molecular FormulaC26H27ClN2OS
Molecular Weight451.04 g/mol
Exact Mass450.15
IUPAC Name2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
SMILESCSc1ccc(-c2cccc(CN3CCC(NC(=O)c4ccccc4Cl)CC3)c2)cc1
InChIInChI=1S/C26H27ClN2OS/c1-31-23-11-9-20(10-12-23)21-6-4-5-19(17-21)18-29-15-13-22(14-16-29)28-26(30)24-7-2-3-8-25(24)27/h2-12,17,22H,13-16,18H2,1H3,(H,28,30)
InChIKeyUYTXSYUPGVPGAP-UHFFFAOYSA-N
XLogP6.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134800875
N-(1-benzylpiperidin-4-yl)-2-methyl-5-methylsulfanylbenzamide
CID 55532512
2-fluoro-N-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134800198
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-fluoro-2-methylbenzamide
CID 10200703
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058
N-(1-benzylpiperidin-4-yl)-3,5-dichloro-2-iodobenzamide
CID 26691477
3-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 134796413
2-chloro-N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134802067
[2-[(1-benzylpiperidin-4-yl)carbamoyl]-6-fluorophenyl]carbamic acid
CID 68709667
2-(aminomethyl)-N-(1-benzylpiperidin-4-yl)benzamide
CID 110451979
2-chloro-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzamide
CID 108550779

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide (CID 134801209) is 2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide is CSc1ccc(-c2cccc(CN3CCC(NC(=O)c4ccccc4Cl)CC3)c2)cc1.
What is the InChIKey of 2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide?
The InChIKey is UYTXSYUPGVPGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2OS/c1-31-23-11-9-20(10-12-23)21-6-4-5-19(17-21)18-29-15-13-22(14-16-29)28-26(30)24-7-2-3-8-25(24)27/h2-12,17,22H,13-16,18H2,1H3,(H,28,30).
What are the key properties of 2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide?
2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide has a molecular weight of 451.04 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 134801209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).