5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole

C25H27N3OS — CID 91274792

IUPAC5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole
SMILESCc1ccc(CC2CCN(Cc3ncc(-c4ccc5nc(C)sc5c4)o3)CC2)cc1
InChIInChI=1S/C25H27N3OS/c1-17-3-5-19(6-4-17)13-20-9-11-28(12-10-20)16-25-26-15-23(29-25)21-7-8-22-24(14-21)30-18(2)27-22/h3-8,14-15,20H,9-13,16H2,1-2H3
InChIKeyUGJJGHMJJUDLLS-UHFFFAOYSA-N
MW417.58 g/mol
LogP6.02
Rot. Bonds5

About 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole

5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole (PubChem CID 91274792) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole
PubChem CID91274792
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole
SMILESCc1ccc(CC2CCN(Cc3ncc(-c4ccc5nc(C)sc5c4)o3)CC2)cc1
InChIInChI=1S/C25H27N3OS/c1-17-3-5-19(6-4-17)13-20-9-11-28(12-10-20)16-25-26-15-23(29-25)21-7-8-22-24(14-21)30-18(2)27-22/h3-8,14-15,20H,9-13,16H2,1-2H3
InChIKeyUGJJGHMJJUDLLS-UHFFFAOYSA-N
XLogP6.02
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole with MolForge

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Related Compounds

6-(4-(2-Fluorophenyl)oxazol-5-yl)benzo[d]thiazole
CID 44448086
2-(1,3-Benzothiazol-6-yl)-5-fluoro-[1,3]oxazolo[5,4-b]pyridine
CID 44554967
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
CID 44522135
2-(1,3-Benzothiazol-6-yl)-1,3-benzoxazole
CID 21959451
2-[[2-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16293657
5-(4-fluorophenyl)-N-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)oxazole-2-carboxamide
CID 16950336
2-(4-Methylthieno[3,2-b]pyrrol-5-yl)-5-phenyl-1,3-oxazole
CID 156017924
2-[(2-Phenyl-1,3-oxazol-5-yl)methylthio]benzothiazole
CID 683050
US11248001, Example 102
CID 154653541
2-(1,3-Benzothiazol-2-yl)-5-phenyl-1,3-oxazole
CID 102452120
(1,3-Benzothiazol-2-ylmethyl)methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
CID 42116018
N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]-3-(1,3-thiazol-4-yl)propanamide
CID 72011576

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole (CID 91274792) is 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole is Cc1ccc(CC2CCN(Cc3ncc(-c4ccc5nc(C)sc5c4)o3)CC2)cc1.
What is the InChIKey of 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole?
The InChIKey is UGJJGHMJJUDLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-17-3-5-19(6-4-17)13-20-9-11-28(12-10-20)16-25-26-15-23(29-25)21-7-8-22-24(14-21)30-18(2)27-22/h3-8,14-15,20H,9-13,16H2,1-2H3.
What are the key properties of 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole?
5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole has a molecular weight of 417.58 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-benzothiazol-6-yl)-2-[[4-[(4-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 91274792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).