N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide

C20H25N3O2S — CID 41430751

IUPACN-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CCN(c2cccc(C)c2)CC1)c1cccs1
InChIInChI=1S/C20H25N3O2S/c1-15-5-3-6-17(13-15)22-8-10-23(11-9-22)20(25)14-18(21-16(2)24)19-7-4-12-26-19/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyBLLBIZXMXXSIAM-SFHVURJKSA-N
MW371.51 g/mol
LogP2.97
Rot. Bonds5

About N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide

N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide (PubChem CID 41430751) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
PubChem CID41430751
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CCN(c2cccc(C)c2)CC1)c1cccs1
InChIInChI=1S/C20H25N3O2S/c1-15-5-3-6-17(13-15)22-8-10-23(11-9-22)20(25)14-18(21-16(2)24)19-7-4-12-26-19/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyBLLBIZXMXXSIAM-SFHVURJKSA-N
XLogP2.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-morpholin-4-yl-3-oxo-1-thiophen-2-ylpropyl)acetamide
CID 47017273
N-[3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 46575997
[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 47017346
N-[1-(4-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 51194749
N-[(1S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 94017783
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 43422177
N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 43034873
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
N-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 55486795
N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 43039385
1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 112994427

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide (CID 41430751) is N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide is CC(=O)N[C@@H](CC(=O)N1CCN(c2cccc(C)c2)CC1)c1cccs1.
What is the InChIKey of N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is BLLBIZXMXXSIAM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-15-5-3-6-17(13-15)22-8-10-23(11-9-22)20(25)14-18(21-16(2)24)19-7-4-12-26-19/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,21,24)/t18-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 371.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 41430751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).