N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide

C20H31N3O2S — CID 5167966

IUPACN-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
SMILESCCCCc1ccc(SCC(NC(C)=O)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H31N3O2S/c1-4-5-6-17-7-9-18(10-8-17)26-15-19(21-16(2)24)20(25)23-13-11-22(3)12-14-23/h7-10,19H,4-6,11-15H2,1-3H3,(H,21,24)
InChIKeyKOKNDNJEYSJXLD-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.40
Rot. Bonds8

About N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide

N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide (PubChem CID 5167966) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
PubChem CID5167966
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
SMILESCCCCc1ccc(SCC(NC(C)=O)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H31N3O2S/c1-4-5-6-17-7-9-18(10-8-17)26-15-19(21-16(2)24)20(25)23-13-11-22(3)12-14-23/h7-10,19H,4-6,11-15H2,1-3H3,(H,21,24)
InChIKeyKOKNDNJEYSJXLD-UHFFFAOYSA-N
XLogP2.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 4999061
N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
CID 3388136
S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate
CID 24952890
N-[1-oxo-3-(4-phenoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 3558958
N-[1-morpholin-4-yl-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4240193
N-[1-oxo-3-(4-phenylmethoxyphenyl)sulfanyl-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3923340
N-[1-(azepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4286432
N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952547
N-[3-(3-chloro-4-methylphenyl)sulfanyl-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3349548
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 5180125
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 59923465

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide (CID 5167966) is N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide is CCCCc1ccc(SCC(NC(C)=O)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide?
The InChIKey is KOKNDNJEYSJXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-4-5-6-17-7-9-18(10-8-17)26-15-19(21-16(2)24)20(25)23-13-11-22(3)12-14-23/h7-10,19H,4-6,11-15H2,1-3H3,(H,21,24).
What are the key properties of N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide?
N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide has a molecular weight of 377.55 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 5167966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).