N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide

C27H28N2O2S — CID 45224813

IUPACN-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide
SMILESCSc1ccccc1C(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C27H28N2O2S/c1-32-25-12-6-5-11-24(25)27(31)29-17-7-8-20(19-29)18-28-26(30)23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-6,9-16,20H,7-8,17-19H2,1H3,(H,28,30)
InChIKeyYPRCPSSHUSRVGZ-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.36
Rot. Bonds6

About N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide

N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide (PubChem CID 45224813) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide
PubChem CID45224813
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC NameN-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide
SMILESCSc1ccccc1C(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C27H28N2O2S/c1-32-25-12-6-5-11-24(25)27(31)29-17-7-8-20(19-29)18-28-26(30)23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-6,9-16,20H,7-8,17-19H2,1H3,(H,28,30)
InChIKeyYPRCPSSHUSRVGZ-UHFFFAOYSA-N
XLogP5.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42592562
2-chloro-N-[[(3S)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]benzamide
CID 42594765
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid
CID 119183635
[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 80670099
N-[[(3R)-1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl]-4-phenylbenzamide
CID 42514413
N-[[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45226176
N-[[1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45182249
4-fluoro-N-[[(3R)-1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]methyl]benzamide
CID 25481314
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
N-[[1-[2-hydroxy-5-(propanoylamino)benzoyl]piperidin-3-yl]methyl]benzamide
CID 166184363

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide?
The IUPAC name of N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide (CID 45224813) is N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide?
The canonical SMILES for N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide is CSc1ccccc1C(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide?
The InChIKey is YPRCPSSHUSRVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-32-25-12-6-5-11-24(25)27(31)29-17-7-8-20(19-29)18-28-26(30)23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-6,9-16,20H,7-8,17-19H2,1H3,(H,28,30).
What are the key properties of N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide?
N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide has a molecular weight of 444.60 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methylsulfanylbenzoyl)piperidin-3-yl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 45224813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).