2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile

C21H26N4O2S2 — CID 59178953

IUPAC2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(C#N)s4)CC3)CC2)cc1
InChIInChI=1S/C21H26N4O2S2/c1-29(26,27)20-4-2-18(3-5-20)24-10-6-16(7-11-24)17-8-12-25(13-9-17)21-23-15-19(14-22)28-21/h2-5,15-17H,6-13H2,1H3
InChIKeyLGLPPPLKULWANH-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.55
Rot. Bonds4

About 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile

2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 59178953) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
PubChem CID59178953
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(C#N)s4)CC3)CC2)cc1
InChIInChI=1S/C21H26N4O2S2/c1-29(26,27)20-4-2-18(3-5-20)24-10-6-16(7-11-24)17-8-12-25(13-9-17)21-23-15-19(14-22)28-21/h2-5,15-17H,6-13H2,1H3
InChIKeyLGLPPPLKULWANH-UHFFFAOYSA-N
XLogP3.55
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile (CID 59178953) is 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(C#N)s4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is LGLPPPLKULWANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-29(26,27)20-4-2-18(3-5-20)24-10-6-16(7-11-24)17-8-12-25(13-9-17)21-23-15-19(14-22)28-21/h2-5,15-17H,6-13H2,1H3.
What are the key properties of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 430.60 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 59178953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).