2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide

C23H27N3OS2 — CID 46662340

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C23H27N3OS2/c1-25(15-18-9-11-19(12-10-18)26-13-5-2-6-14-26)23(27)17-28-16-22-24-20-7-3-4-8-21(20)29-22/h3-4,7-12H,2,5-6,13-17H2,1H3
InChIKeyYUTLTVOFXIJLRC-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.18
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide (PubChem CID 46662340) has the molecular formula C23H27N3OS2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
PubChem CID46662340
Molecular FormulaC23H27N3OS2
Molecular Weight425.62 g/mol
Exact Mass425.16
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
SMILESCN(Cc1ccc(N2CCCCC2)cc1)C(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C23H27N3OS2/c1-25(15-18-9-11-19(12-10-18)26-13-5-2-6-14-26)23(27)17-28-16-22-24-20-7-3-4-8-21(20)29-22/h3-4,7-12H,2,5-6,13-17H2,1H3
InChIKeyYUTLTVOFXIJLRC-UHFFFAOYSA-N
XLogP5.18
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide
CID 55742857
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
N-methyl-3-oxo-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 18072731
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
N-methyl-2-(methylamino)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 61254195
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 8802915
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 134006380
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7594237
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9439212
1-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]-1-[(4-piperidin-1-ylphenyl)methyl]urea
CID 18532598

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide (CID 46662340) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide is CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CSCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
The InChIKey is YUTLTVOFXIJLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS2/c1-25(15-18-9-11-19(12-10-18)26-13-5-2-6-14-26)23(27)17-28-16-22-24-20-7-3-4-8-21(20)29-22/h3-4,7-12H,2,5-6,13-17H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide has a molecular weight of 425.62 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 46662340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).