N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide

C23H32N4OS — CID 55826376

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)CSCc3ccccn3)CC2)c1
InChIInChI=1S/C23H32N4OS/c1-20-7-6-9-22(17-20)27-15-13-26(14-16-27)12-5-4-11-25-23(28)19-29-18-21-8-2-3-10-24-21/h2-3,6-10,17H,4-5,11-16,18-19H2,1H3,(H,25,28)
InChIKeyUZMZHKSFMKRBMV-UHFFFAOYSA-N
MW412.60 g/mol
LogP3.34
Rot. Bonds10

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide (PubChem CID 55826376) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
PubChem CID55826376
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)CSCc3ccccn3)CC2)c1
InChIInChI=1S/C23H32N4OS/c1-20-7-6-9-22(17-20)27-15-13-26(14-16-27)12-5-4-11-25-23(28)19-29-18-21-8-2-3-10-24-21/h2-3,6-10,17H,4-5,11-16,18-19H2,1H3,(H,25,28)
InChIKeyUZMZHKSFMKRBMV-UHFFFAOYSA-N
XLogP3.34
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968961
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-phenylbutanamide
CID 42959856
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 55653220
2-(4-ethoxyphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]acetamide
CID 34246704
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide
CID 46448458
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]acetamide
CID 43067045
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(9-oxoacridin-10-yl)acetamide
CID 39303950
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949
3-(3-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662231
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrazine-2-carboxamide
CID 38440983

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide (CID 55826376) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide is Cc1cccc(N2CCN(CCCCNC(=O)CSCc3ccccn3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
The InChIKey is UZMZHKSFMKRBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-20-7-6-9-22(17-20)27-15-13-26(14-16-27)12-5-4-11-25-23(28)19-29-18-21-8-2-3-10-24-21/h2-3,6-10,17H,4-5,11-16,18-19H2,1H3,(H,25,28).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide has a molecular weight of 412.60 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 55826376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).