N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H23FN6OS2 — CID 42982388

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C23H23FN6OS2/c24-16-9-10-18-19(13-16)33-22(25-18)26-21(31)15-32-23-28-27-20(14-29-11-5-2-6-12-29)30(23)17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H,25,26,31)
InChIKeyYDYFPHHADRFHRU-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.73
Rot. Bonds7

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42982388) has the molecular formula C23H23FN6OS2 and a molecular weight of 482.61 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42982388
Molecular FormulaC23H23FN6OS2
Molecular Weight482.61 g/mol
Exact Mass482.14
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C23H23FN6OS2/c24-16-9-10-18-19(13-16)33-22(25-18)26-21(31)15-32-23-28-27-20(14-29-11-5-2-6-12-29)30(23)17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H,25,26,31)
InChIKeyYDYFPHHADRFHRU-UHFFFAOYSA-N
XLogP4.73
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787341
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
N-(2,6-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515721
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515692
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55467548
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33491556
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 42982369
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515566
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42979495
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173166
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16571494

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42982388) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YDYFPHHADRFHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6OS2/c24-16-9-10-18-19(13-16)33-22(25-18)26-21(31)15-32-23-28-27-20(14-29-11-5-2-6-12-29)30(23)17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H,25,26,31).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 482.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42982388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).