[(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride

C17H27Cl2N5OS — CID 67506731

IUPAC[(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1C[C@H](N2CCC(c3ncccn3)CC2)CN1)N1CCSC1
InChIInChI=1S/C17H25N5OS.2ClH/c23-17(22-8-9-24-12-22)15-10-14(11-20-15)21-6-2-13(3-7-21)16-18-4-1-5-19-16;;/h1,4-5,13-15,20H,2-3,6-12H2;2*1H/t14-,15-;;/m0../s1
InChIKeyZECGEDGIYKTRNL-WVFPUEBHSA-N
MW420.41 g/mol
LogP1.76
Rot. Bonds3

About [(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride

[(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride (PubChem CID 67506731) has the molecular formula C17H27Cl2N5OS and a molecular weight of 420.41 g/mol. Its IUPAC name is [(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
PubChem CID67506731
Molecular FormulaC17H27Cl2N5OS
Molecular Weight420.41 g/mol
Exact Mass419.13
IUPAC Name[(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1C[C@H](N2CCC(c3ncccn3)CC2)CN1)N1CCSC1
InChIInChI=1S/C17H25N5OS.2ClH/c23-17(22-8-9-24-12-22)15-10-14(11-20-15)21-6-2-13(3-7-21)16-18-4-1-5-19-16;;/h1,4-5,13-15,20H,2-3,6-12H2;2*1H/t14-,15-;;/m0../s1
InChIKeyZECGEDGIYKTRNL-WVFPUEBHSA-N
XLogP1.76
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
The IUPAC name of [(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride (CID 67506731) is [(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride.
What is the SMILES notation for [(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
The canonical SMILES for [(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride is Cl.Cl.O=C([C@@H]1C[C@H](N2CCC(c3ncccn3)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
The InChIKey is ZECGEDGIYKTRNL-WVFPUEBHSA-N. The full InChI is InChI=1S/C17H25N5OS.2ClH/c23-17(22-8-9-24-12-22)15-10-14(11-20-15)21-6-2-13(3-7-21)16-18-4-1-5-19-16;;/h1,4-5,13-15,20H,2-3,6-12H2;2*1H/t14-,15-;;/m0../s1.
What are the key properties of [(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
[(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride has a molecular weight of 420.41 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride is sourced from PubChem (CID 67506731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).