3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide

C20H25N3O2S — CID 56721918

IUPAC3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cc(C3=CCN(CCc4ccccc4)CC3)cn2)C1
InChIInChI=1S/C20H25N3O2S/c24-26(25)13-9-20(16-26)23-15-19(14-21-23)18-7-11-22(12-8-18)10-6-17-4-2-1-3-5-17/h1-5,7,14-15,20H,6,8-13,16H2
InChIKeyLPGRMCPNVQXYDA-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.57
Rot. Bonds5

About 3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide

3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 56721918) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID56721918
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cc(C3=CCN(CCc4ccccc4)CC3)cn2)C1
InChIInChI=1S/C20H25N3O2S/c24-26(25)13-9-20(16-26)23-15-19(14-21-23)18-7-11-22(12-8-18)10-6-17-4-2-1-3-5-17/h1-5,7,14-15,20H,6,8-13,16H2
InChIKeyLPGRMCPNVQXYDA-UHFFFAOYSA-N
XLogP2.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide (CID 56721918) is 3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(n2cc(C3=CCN(CCc4ccccc4)CC3)cn2)C1.
What is the InChIKey of 3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is LPGRMCPNVQXYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c24-26(25)13-9-20(16-26)23-15-19(14-21-23)18-7-11-22(12-8-18)10-6-17-4-2-1-3-5-17/h1-5,7,14-15,20H,6,8-13,16H2.
What are the key properties of 3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 371.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 56721918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).