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

C12H21Cl2N3OS — CID 119834130

IUPAC(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESC[C@H](N)C(=O)N1CCN(Cc2cccs2)CC1.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-10(13)12(16)15-6-4-14(5-7-15)9-11-3-2-8-17-11;;/h2-3,8,10H,4-7,9,13H2,1H3;2*1H/t10-;;/m0../s1
InChIKeyRYCHKJYLZXMKBN-XRIOVQLTSA-N
MW326.29 g/mol
LogP1.58
Rot. Bonds3

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

(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119834130) has the molecular formula C12H21Cl2N3OS and a molecular weight of 326.29 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119834130
Molecular FormulaC12H21Cl2N3OS
Molecular Weight326.29 g/mol
Exact Mass325.08
IUPAC Name(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESC[C@H](N)C(=O)N1CCN(Cc2cccs2)CC1.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-10(13)12(16)15-6-4-14(5-7-15)9-11-3-2-8-17-11;;/h2-3,8,10H,4-7,9,13H2,1H3;2*1H/t10-;;/m0../s1
InChIKeyRYCHKJYLZXMKBN-XRIOVQLTSA-N
XLogP1.58
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
3-amino-2-methyl-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834099
2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834080
2-amino-2-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 119834072
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
4-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 81075541
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
3-amino-2,2-dimethyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 119834130) is (2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride is C[C@H](N)C(=O)N1CCN(Cc2cccs2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is RYCHKJYLZXMKBN-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H19N3OS.2ClH/c1-10(13)12(16)15-6-4-14(5-7-15)9-11-3-2-8-17-11;;/h2-3,8,10H,4-7,9,13H2,1H3;2*1H/t10-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 326.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119834130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).