[(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride

C12H20Cl2N4OS — CID 71756998

IUPAC[(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1CCCN1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C12H18N4OS.2ClH/c17-11(10-2-1-3-13-10)15-5-7-16(8-6-15)12-14-4-9-18-12;;/h4,9-10,13H,1-3,5-8H2;2*1H/t10-;;/m0../s1
InChIKeyDAEFRVXREOODKU-XRIOVQLTSA-N
MW339.29 g/mol
LogP1.39
Rot. Bonds2

About [(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride

[(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 71756998) has the molecular formula C12H20Cl2N4OS and a molecular weight of 339.29 g/mol. Its IUPAC name is [(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID71756998
Molecular FormulaC12H20Cl2N4OS
Molecular Weight339.29 g/mol
Exact Mass338.07
IUPAC Name[(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1CCCN1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C12H18N4OS.2ClH/c17-11(10-2-1-3-13-10)15-5-7-16(8-6-15)12-14-4-9-18-12;;/h4,9-10,13H,1-3,5-8H2;2*1H/t10-;;/m0../s1
InChIKeyDAEFRVXREOODKU-XRIOVQLTSA-N
XLogP1.39
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (CID 71756998) is [(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C([C@@H]1CCCN1)N1CCN(c2nccs2)CC1.
What is the InChIKey of [(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is DAEFRVXREOODKU-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H18N4OS.2ClH/c17-11(10-2-1-3-13-10)15-5-7-16(8-6-15)12-14-4-9-18-12;;/h4,9-10,13H,1-3,5-8H2;2*1H/t10-;;/m0../s1.
What are the key properties of [(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
[(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 339.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 71756998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).