4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole

C17H20N4S — CID 139027423

IUPAC4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole
SMILESCc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12
InChIInChI=1S/C17H20N4S/c1-12-6-5-8-15-16(12)19-17(22-15)21-9-4-3-7-14(21)13-10-18-20(2)11-13/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3
InChIKeyHBIAICLHYQJHTR-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.07
Rot. Bonds2

About 4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole

4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole (PubChem CID 139027423) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole
PubChem CID139027423
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole
SMILESCc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12
InChIInChI=1S/C17H20N4S/c1-12-6-5-8-15-16(12)19-17(22-15)21-9-4-3-7-14(21)13-10-18-20(2)11-13/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3
InChIKeyHBIAICLHYQJHTR-UHFFFAOYSA-N
XLogP4.07
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole (CID 139027423) is 4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole is Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12.
What is the InChIKey of 4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is HBIAICLHYQJHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-12-6-5-8-15-16(12)19-17(22-15)21-9-4-3-7-14(21)13-10-18-20(2)11-13/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3.
What are the key properties of 4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole?
4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 312.44 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 139027423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).