N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide

C18H27N3O2S — CID 50950324

IUPACN'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide
SMILESCSc1ccccc1NC(=O)CCC(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C18H27N3O2S/c1-20-12-10-14(11-13-20)21(2)18(23)9-8-17(22)19-15-6-4-5-7-16(15)24-3/h4-7,14H,8-13H2,1-3H3,(H,19,22)
InChIKeyRFNNSSUSTILAJC-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.68
Rot. Bonds6

About N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide

N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide (PubChem CID 50950324) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide.

Molecular Properties

Compound NameN'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide
PubChem CID50950324
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide
SMILESCSc1ccccc1NC(=O)CCC(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C18H27N3O2S/c1-20-12-10-14(11-13-20)21(2)18(23)9-8-17(22)19-15-6-4-5-7-16(15)24-3/h4-7,14H,8-13H2,1-3H3,(H,19,22)
InChIKeyRFNNSSUSTILAJC-UHFFFAOYSA-N
XLogP2.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide?
The IUPAC name of N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide (CID 50950324) is N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide.
What is the SMILES notation for N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide?
The canonical SMILES for N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide is CSc1ccccc1NC(=O)CCC(=O)N(C)C1CCN(C)CC1.
What is the InChIKey of N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide?
The InChIKey is RFNNSSUSTILAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-20-12-10-14(11-13-20)21(2)18(23)9-8-17(22)19-15-6-4-5-7-16(15)24-3/h4-7,14H,8-13H2,1-3H3,(H,19,22).
What are the key properties of N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide?
N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide has a molecular weight of 349.50 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(1-methylpiperidin-4-yl)-N-(2-methylsulfanylphenyl)butanediamide is sourced from PubChem (CID 50950324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).