N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide

C18H29N3OS — CID 86984968

IUPACN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide
SMILESCC(C)C(CNC(=O)CSc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C18H29N3OS/c1-15(2)17(21-11-9-20(3)10-12-21)13-19-18(22)14-23-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,19,22)
InChIKeyXNFVWHXIFXDRMB-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.17
Rot. Bonds7

About N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide

N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide (PubChem CID 86984968) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide
PubChem CID86984968
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC NameN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide
SMILESCC(C)C(CNC(=O)CSc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C18H29N3OS/c1-15(2)17(21-11-9-20(3)10-12-21)13-19-18(22)14-23-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,19,22)
InChIKeyXNFVWHXIFXDRMB-UHFFFAOYSA-N
XLogP2.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid
CID 55049690
N-[(2S)-2-hydroxypropyl]-2-phenylsulfanylacetamide
CID 83029625
N-(2-aminopropyl)-2-phenylsulfanylacetamide
CID 63731692
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylcyclopropane-1-carboxamide
CID 86842455
N-[2-methyl-3-(methylamino)propyl]-2-phenylsulfanylacetamide
CID 81479553
1-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-propan-2-ylphenyl)urea
CID 95594910
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109408695
N-(2-ethylbutyl)-2-phenylsulfanylacetamide
CID 115612630
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(4-methylphenoxy)acetamide
CID 110403144
N-(4-hydroxy-2-methylbutyl)-2-phenylsulfanylacetamide
CID 66107710
4-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 55204260

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide (CID 86984968) is N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide is CC(C)C(CNC(=O)CSc1ccccc1)N1CCN(C)CC1.
What is the InChIKey of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide?
The InChIKey is XNFVWHXIFXDRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-15(2)17(21-11-9-20(3)10-12-21)13-19-18(22)14-23-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,19,22).
What are the key properties of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide?
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide has a molecular weight of 335.52 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 86984968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).