4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide

C25H29N3O2S — CID 108737977

IUPAC4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)cc1
InChIInChI=1S/C25H29N3O2S/c1-17-3-6-20(7-4-17)22(29)9-10-24(30)27-25-26-21-8-5-19(15-23(21)31-25)16-28-13-11-18(2)12-14-28/h3-8,15,18H,9-14,16H2,1-2H3,(H,26,27,30)
InChIKeyNZISWUPRPJUKJE-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.44
Rot. Bonds7

About 4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide

4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide (PubChem CID 108737977) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
PubChem CID108737977
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)cc1
InChIInChI=1S/C25H29N3O2S/c1-17-3-6-20(7-4-17)22(29)9-10-24(30)27-25-26-21-8-5-19(15-23(21)31-25)16-28-13-11-18(2)12-14-28/h3-8,15,18H,9-14,16H2,1-2H3,(H,26,27,30)
InChIKeyNZISWUPRPJUKJE-UHFFFAOYSA-N
XLogP5.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737952
4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108740884
4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108740858
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide
CID 108737916
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-phenoxyacetamide
CID 108737893
2-(3,4-dimethylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]acetamide
CID 108760840
4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide
CID 108760850
3-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760784
5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 108760794
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108809057
2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760775
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108760791

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide (CID 108737977) is 4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide?
The InChIKey is NZISWUPRPJUKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-17-3-6-20(7-4-17)22(29)9-10-24(30)27-25-26-21-8-5-19(15-23(21)31-25)16-28-13-11-18(2)12-14-28/h3-8,15,18H,9-14,16H2,1-2H3,(H,26,27,30).
What are the key properties of 4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide?
4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide has a molecular weight of 435.59 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 108737977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).