4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole

C16H22N2S — CID 117439002

IUPAC4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1nc2c(CC3CCNCC3)cccc2s1
InChIInChI=1S/C16H22N2S/c1-11(2)16-18-15-13(4-3-5-14(15)19-16)10-12-6-8-17-9-7-12/h3-5,11-12,17H,6-10H2,1-2H3
InChIKeyXBUBPONZLZTPDL-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.96
Rot. Bonds3

About 4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole

4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole (PubChem CID 117439002) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole
PubChem CID117439002
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1nc2c(CC3CCNCC3)cccc2s1
InChIInChI=1S/C16H22N2S/c1-11(2)16-18-15-13(4-3-5-14(15)19-16)10-12-6-8-17-9-7-12/h3-5,11-12,17H,6-10H2,1-2H3
InChIKeyXBUBPONZLZTPDL-UHFFFAOYSA-N
XLogP3.96
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-piperidin-2-yl-2-propan-2-yl-1,3-benzothiazole
CID 117405777
1,2-dimethyl-4-(piperidin-4-ylmethyl)benzimidazole
CID 117360773
2-propan-2-yl-1,3-benzothiazol-4-amine
CID 83818222
2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine
CID 19850946
7-(piperidin-4-ylmethyl)-1,2-benzothiazole
CID 84795660
4-[[2-(difluoromethyl)-3-fluorophenyl]methyl]piperidine
CID 84801983
4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84628386
2-[1-(azetidin-3-yl)ethyl]-4-methyl-1,3-benzothiazole
CID 116682412
2-(2-methylpropyl)-4-piperidin-4-yloxy-1,3-benzothiazole
CID 82190283
2-cyclopropyl-4-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 117436564
4-[(5-methylthiophen-2-yl)methyl]piperidine
CID 83685814
[2-(piperidin-4-ylmethyl)phenyl]methanamine
CID 105456757

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole (CID 117439002) is 4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole is CC(C)c1nc2c(CC3CCNCC3)cccc2s1.
What is the InChIKey of 4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole?
The InChIKey is XBUBPONZLZTPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-11(2)16-18-15-13(4-3-5-14(15)19-16)10-12-6-8-17-9-7-12/h3-5,11-12,17H,6-10H2,1-2H3.
What are the key properties of 4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole?
4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole has a molecular weight of 274.43 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 117439002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).