2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide

C29H33N3O2S — CID 92907888

IUPAC2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
SMILESCC1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2C(=O)N[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C29H33N3O2S/c1-21-15-17-32(18-16-21)27-14-13-24(31-28(33)20-35-25-11-7-4-8-12-25)19-26(27)29(34)30-22(2)23-9-5-3-6-10-23/h3-14,19,21-22H,15-18,20H2,1-2H3,(H,30,34)(H,31,33)/t22-/m0/s1
InChIKeyYAUDQBZHJBZUFJ-QFIPXVFZSA-N
MW487.67 g/mol
LogP6.14
Rot. Bonds8

About 2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide

2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide (PubChem CID 92907888) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
PubChem CID92907888
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Name2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
SMILESCC1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2C(=O)N[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C29H33N3O2S/c1-21-15-17-32(18-16-21)27-14-13-24(31-28(33)20-35-25-11-7-4-8-12-25)19-26(27)29(34)30-22(2)23-9-5-3-6-10-23/h3-14,19,21-22H,15-18,20H2,1-2H3,(H,30,34)(H,31,33)/t22-/m0/s1
InChIKeyYAUDQBZHJBZUFJ-QFIPXVFZSA-N
XLogP6.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperidin-1-yl)-5-(pentanoylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 7301589
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide
CID 4545099
5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
CID 1063492
5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 4299183
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide
CID 1066469
5-[(4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 4691475
N-[4-(4-methylpiperidin-1-yl)-3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]naphthalene-1-carboxamide
CID 93098297
5-(cyclohexanecarbonylamino)-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 3689209
2,6-dimethoxy-N-[4-(4-methylpiperidin-1-yl)-3-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 3884953
5-[(2-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 5166911
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide
CID 1066202
5-[(2,3-dichlorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 3395530

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide (CID 92907888) is 2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide is CC1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2C(=O)N[C@@H](C)c2ccccc2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide?
The InChIKey is YAUDQBZHJBZUFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-21-15-17-32(18-16-21)27-14-13-24(31-28(33)20-35-25-11-7-4-8-12-25)19-26(27)29(34)30-22(2)23-9-5-3-6-10-23/h3-14,19,21-22H,15-18,20H2,1-2H3,(H,30,34)(H,31,33)/t22-/m0/s1.
What are the key properties of 2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide?
2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide has a molecular weight of 487.67 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide is sourced from PubChem (CID 92907888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).