N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide

C27H35N3O2S — CID 1066469

IUPACN-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide
SMILESCC1CCN(C(=O)c2cc(NC(=O)CSc3ccccc3)ccc2N2CCC(C)CC2)CC1
InChIInChI=1S/C27H35N3O2S/c1-20-10-14-29(15-11-20)25-9-8-22(28-26(31)19-33-23-6-4-3-5-7-23)18-24(25)27(32)30-16-12-21(2)13-17-30/h3-9,18,20-21H,10-17,19H2,1-2H3,(H,28,31)
InChIKeyIQPUGQXNFYTGBV-UHFFFAOYSA-N
MW465.66 g/mol
LogP5.53
Rot. Bonds6

About N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide

N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide (PubChem CID 1066469) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide
PubChem CID1066469
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC NameN-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide
SMILESCC1CCN(C(=O)c2cc(NC(=O)CSc3ccccc3)ccc2N2CCC(C)CC2)CC1
InChIInChI=1S/C27H35N3O2S/c1-20-10-14-29(15-11-20)25-9-8-22(28-26(31)19-33-23-6-4-3-5-7-23)18-24(25)27(32)30-16-12-21(2)13-17-30/h3-9,18,20-21H,10-17,19H2,1-2H3,(H,28,31)
InChIKeyIQPUGQXNFYTGBV-UHFFFAOYSA-N
XLogP5.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 55.53
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-piperidin-1-ylphenyl]-2-phenylsulfanylacetamide
CID 1066202
2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
CID 92907888
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066436
N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751211
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylmethoxyacetamide
CID 1066466
N-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenoxyacetamide
CID 1054058
2-methyl-N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066450
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]benzamide
CID 1066165
2-methoxy-N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066472
2,6-dimethoxy-N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066476
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054400
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-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide (CID 1066469) is N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide is CC1CCN(C(=O)c2cc(NC(=O)CSc3ccccc3)ccc2N2CCC(C)CC2)CC1.
What is the InChIKey of N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide?
The InChIKey is IQPUGQXNFYTGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-20-10-14-29(15-11-20)25-9-8-22(28-26(31)19-33-23-6-4-3-5-7-23)18-24(25)27(32)30-16-12-21(2)13-17-30/h3-9,18,20-21H,10-17,19H2,1-2H3,(H,28,31).
What are the key properties of N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide?
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide has a molecular weight of 465.66 g/mol, XLogP of 5.53, 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-(4-methylpiperidin-1-yl)phenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 1066469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).