3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide

C22H27N3O2S — CID 55528932

IUPAC3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide
SMILESCc1cccc(CSCC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)c1
InChIInChI=1S/C22H27N3O2S/c1-16-6-5-7-17(12-16)14-28-15-21(26)24-19-13-18(22(23)27)8-9-20(19)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11,14-15H2,1H3,(H2,23,27)(H,24,26)
InChIKeyYMPYUONCSDIZMM-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.96
Rot. Bonds7

About 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide

3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide (PubChem CID 55528932) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide
PubChem CID55528932
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide
SMILESCc1cccc(CSCC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)c1
InChIInChI=1S/C22H27N3O2S/c1-16-6-5-7-17(12-16)14-28-15-21(26)24-19-13-18(22(23)27)8-9-20(19)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11,14-15H2,1H3,(H2,23,27)(H,24,26)
InChIKeyYMPYUONCSDIZMM-UHFFFAOYSA-N
XLogP3.96
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46700238
3-[[2-(3-methylphenoxy)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 75413856
3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 30460306
3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
N-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 18081104
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2,4-dimethylbenzamide
CID 30218966
2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 9326313
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 24675991
2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926182
N-(2-ethylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 8839292
3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55909801
3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41269411

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide (CID 55528932) is 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide is Cc1cccc(CSCC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)c1.
What is the InChIKey of 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide?
The InChIKey is YMPYUONCSDIZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-16-6-5-7-17(12-16)14-28-15-21(26)24-19-13-18(22(23)27)8-9-20(19)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11,14-15H2,1H3,(H2,23,27)(H,24,26).
What are the key properties of 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide?
3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide has a molecular weight of 397.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 55528932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).