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

C23H28N2S — CID 3223430

IUPAC2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
SMILESCC(C)(C)c1ccc(CN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H28N2S/c1-23(2,3)19-10-8-17(9-11-19)16-25-14-12-18(13-15-25)22-24-20-6-4-5-7-21(20)26-22/h4-11,18H,12-16H2,1-3H3
InChIKeyIDAIIOILGYSCTR-UHFFFAOYSA-N
MW364.56 g/mol
LogP5.97
Rot. Bonds3

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

2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole (PubChem CID 3223430) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
PubChem CID3223430
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
SMILESCC(C)(C)c1ccc(CN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H28N2S/c1-23(2,3)19-10-8-17(9-11-19)16-25-14-12-18(13-15-25)22-24-20-6-4-5-7-21(20)26-22/h4-11,18H,12-16H2,1-3H3
InChIKeyIDAIIOILGYSCTR-UHFFFAOYSA-N
XLogP5.97
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole
CID 47034350
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082
6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17453612
N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide
CID 16857544
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
CID 136550076
6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
CID 9362035
5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 37266637
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1429633

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole (CID 3223430) is 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole is CC(C)(C)c1ccc(CN2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is IDAIIOILGYSCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2S/c1-23(2,3)19-10-8-17(9-11-19)16-25-14-12-18(13-15-25)22-24-20-6-4-5-7-21(20)26-22/h4-11,18H,12-16H2,1-3H3.
What are the key properties of 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole?
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 364.56 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 3223430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).