2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole

C16H18N4O2S3 — CID 166193962

IUPAC2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCCCC3c3ccn[nH]3)s2)cs1
InChIInChI=1S/C16H18N4O2S3/c1-11-18-13(10-23-11)15-5-6-16(24-15)25(21,22)20-9-3-2-4-14(20)12-7-8-17-19-12/h5-8,10,14H,2-4,9H2,1H3,(H,17,19)
InChIKeyLYJGEHZMGVKZKQ-UHFFFAOYSA-N
MW394.55 g/mol
LogP3.82
Rot. Bonds4

About 2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole

2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole (PubChem CID 166193962) has the molecular formula C16H18N4O2S3 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole
PubChem CID166193962
Molecular FormulaC16H18N4O2S3
Molecular Weight394.55 g/mol
Exact Mass394.06
IUPAC Name2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCCCC3c3ccn[nH]3)s2)cs1
InChIInChI=1S/C16H18N4O2S3/c1-11-18-13(10-23-11)15-5-6-16(24-15)25(21,22)20-9-3-2-4-14(20)12-7-8-17-19-12/h5-8,10,14H,2-4,9H2,1H3,(H,17,19)
InChIKeyLYJGEHZMGVKZKQ-UHFFFAOYSA-N
XLogP3.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole (CID 166193962) is 2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole is Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3c3ccn[nH]3)s2)cs1.
What is the InChIKey of 2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole?
The InChIKey is LYJGEHZMGVKZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S3/c1-11-18-13(10-23-11)15-5-6-16(24-15)25(21,22)20-9-3-2-4-14(20)12-7-8-17-19-12/h5-8,10,14H,2-4,9H2,1H3,(H,17,19).
What are the key properties of 2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole?
2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole has a molecular weight of 394.55 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[2-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 166193962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).