(2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one

C13H19N3OS — CID 142251607

IUPAC(2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one
SMILESN[C@@H](CS)C(=O)N1CCNC[C@@H]1c1ccccc1
InChIInChI=1S/C13H19N3OS/c14-11(9-18)13(17)16-7-6-15-8-12(16)10-4-2-1-3-5-10/h1-5,11-12,15,18H,6-9,14H2/t11-,12+/m0/s1
InChIKeyIHGGOJYPKSPOQO-NWDGAFQWSA-N
MW265.38 g/mol
LogP0.42
Rot. Bonds3

About (2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one

(2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one (PubChem CID 142251607) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one
PubChem CID142251607
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name(2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one
SMILESN[C@@H](CS)C(=O)N1CCNC[C@@H]1c1ccccc1
InChIInChI=1S/C13H19N3OS/c14-11(9-18)13(17)16-7-6-15-8-12(16)10-4-2-1-3-5-10/h1-5,11-12,15,18H,6-9,14H2/t11-,12+/m0/s1
InChIKeyIHGGOJYPKSPOQO-NWDGAFQWSA-N
XLogP0.42
TPSA58.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 82246038
2-phenylpiperazine-1-carbonyl chloride
CID 154387784
1-(2-phenylpiperazin-1-yl)propan-1-one
CID 73440047
4-oxo-4-(2-phenylpiperazin-1-yl)butanoic acid
CID 110481821
1-(2-phenylpiperazin-1-yl)butane-1,3-dione
CID 110477449
2,2-dimethyl-1-(2-phenylpiperazin-1-yl)butan-1-one
CID 121446464
2-phenoxy-1-(2-phenylpiperazin-1-yl)ethanone
CID 82251696
2-(4-methoxyphenyl)-1-(2-phenylpiperazin-1-yl)ethanone
CID 110109133
morpholin-4-yl-(2-phenylpiperazin-1-yl)methanone
CID 128846745
2-amino-1-(2-benzylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 110480760
3-[2-oxo-2-(2-phenylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 110109127
1-[(2R)-2-phenylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 125022040

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one?
The IUPAC name of (2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one (CID 142251607) is (2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one is N[C@@H](CS)C(=O)N1CCNC[C@@H]1c1ccccc1.
What is the InChIKey of (2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one?
The InChIKey is IHGGOJYPKSPOQO-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19N3OS/c14-11(9-18)13(17)16-7-6-15-8-12(16)10-4-2-1-3-5-10/h1-5,11-12,15,18H,6-9,14H2/t11-,12+/m0/s1.
What are the key properties of (2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one?
(2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one has a molecular weight of 265.38 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(2S)-2-phenylpiperazin-1-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 142251607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).