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

C18H25Cl2N3OS — CID 119834080

IUPAC2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.NC(Cc1ccccc1)C(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H23N3OS.2ClH/c19-17(13-15-5-2-1-3-6-15)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;2*1H
InChIKeyRXAVUBOBXBGODM-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.81
Rot. Bonds5

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

2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119834080) has the molecular formula C18H25Cl2N3OS and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119834080
Molecular FormulaC18H25Cl2N3OS
Molecular Weight402.39 g/mol
Exact Mass401.11
IUPAC Name2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.NC(Cc1ccccc1)C(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H23N3OS.2ClH/c19-17(13-15-5-2-1-3-6-15)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;2*1H
InChIKeyRXAVUBOBXBGODM-UHFFFAOYSA-N
XLogP2.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.81
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
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
3-amino-2-methyl-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834099
(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride
CID 119399480
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119399469
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119952779
(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
2-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119877124

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 119834080) is 2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride is Cl.Cl.NC(Cc1ccccc1)C(=O)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is RXAVUBOBXBGODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.2ClH/c19-17(13-15-5-2-1-3-6-15)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;2*1H.
What are the key properties of 2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride?
2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 402.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119834080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).