N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide

C26H33N3O2S — CID 1066202

IUPACN-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide
SMILESCC1CCN(C(=O)c2cc(NC(=O)CSc3ccccc3)ccc2N2CCCCC2)CC1
InChIInChI=1S/C26H33N3O2S/c1-20-12-16-29(17-13-20)26(31)23-18-21(10-11-24(23)28-14-6-3-7-15-28)27-25(30)19-32-22-8-4-2-5-9-22/h2,4-5,8-11,18,20H,3,6-7,12-17,19H2,1H3,(H,27,30)
InChIKeyBYICAFMWNBSWDH-UHFFFAOYSA-N
MW451.64 g/mol
LogP5.28
Rot. Bonds6

About N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide

N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide (PubChem CID 1066202) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide
PubChem CID1066202
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC NameN-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide
SMILESCC1CCN(C(=O)c2cc(NC(=O)CSc3ccccc3)ccc2N2CCCCC2)CC1
InChIInChI=1S/C26H33N3O2S/c1-20-12-16-29(17-13-20)26(31)23-18-21(10-11-24(23)28-14-6-3-7-15-28)27-25(30)19-32-22-8-4-2-5-9-22/h2,4-5,8-11,18,20H,3,6-7,12-17,19H2,1H3,(H,27,30)
InChIKeyBYICAFMWNBSWDH-UHFFFAOYSA-N
XLogP5.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
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

N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide
CID 1066469
N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751211
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]benzamide
CID 1066165
2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
CID 92907888
N-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenoxyacetamide
CID 1054058
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066436
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylmethoxyacetamide
CID 1066466
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea
CID 5205098
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054400
2-methyl-N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066450
3-phenyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]propanamide
CID 1059306
1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054086

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide (CID 1066202) is N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide is CC1CCN(C(=O)c2cc(NC(=O)CSc3ccccc3)ccc2N2CCCCC2)CC1.
What is the InChIKey of N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide?
The InChIKey is BYICAFMWNBSWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-20-12-16-29(17-13-20)26(31)23-18-21(10-11-24(23)28-14-6-3-7-15-28)27-25(30)19-32-22-8-4-2-5-9-22/h2,4-5,8-11,18,20H,3,6-7,12-17,19H2,1H3,(H,27,30).
What are the key properties of N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide?
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide has a molecular weight of 451.64 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 1066202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).