3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

C18H23N3OS — CID 119952779

IUPAC3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESNC(CC(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1
InChIInChI=1S/C18H23N3OS/c19-17(15-5-2-1-3-6-15)13-18(22)21-10-8-20(9-11-21)14-16-7-4-12-23-16/h1-7,12,17H,8-11,13-14,19H2
InChIKeyBJRLTBQPEFXPOI-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.48
Rot. Bonds5

About 3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 119952779) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID119952779
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESNC(CC(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1
InChIInChI=1S/C18H23N3OS/c19-17(15-5-2-1-3-6-15)13-18(22)21-10-8-20(9-11-21)14-16-7-4-12-23-16/h1-7,12,17H,8-11,13-14,19H2
InChIKeyBJRLTBQPEFXPOI-UHFFFAOYSA-N
XLogP2.48
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 119834072
4-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 81075541
3-amino-2-methyl-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834099
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8864417
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
3-amino-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 71897861
2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834080
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
2-[[(S)-furan-2-yl(phenyl)methyl]amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8756076

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 119952779) is 3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one is NC(CC(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1.
What is the InChIKey of 3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is BJRLTBQPEFXPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c19-17(15-5-2-1-3-6-15)13-18(22)21-10-8-20(9-11-21)14-16-7-4-12-23-16/h1-7,12,17H,8-11,13-14,19H2.
What are the key properties of 3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one?
3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 329.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 119952779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).