N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23BrN6OS — CID 33491556

IUPACN-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C21H23BrN6OS/c22-16-9-10-18(23-13-16)24-20(29)15-30-21-26-25-19(14-27-11-5-2-6-12-27)28(21)17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H,23,24,29)
InChIKeyYRQWTFPBFDLBLS-UHFFFAOYSA-N
MW487.43 g/mol
LogP4.14
Rot. Bonds7

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

N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 33491556) has the molecular formula C21H23BrN6OS and a molecular weight of 487.43 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID33491556
Molecular FormulaC21H23BrN6OS
Molecular Weight487.43 g/mol
Exact Mass486.08
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C21H23BrN6OS/c22-16-9-10-18(23-13-16)24-20(29)15-30-21-26-25-19(14-27-11-5-2-6-12-27)28(21)17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H,23,24,29)
InChIKeyYRQWTFPBFDLBLS-UHFFFAOYSA-N
XLogP4.14
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dichloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17432771
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
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-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16571494
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40797211
N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777412
N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36594724
N-(2-methyl-4-oxopentan-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55503560
N-(2-methoxyethylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515238
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 55384446
N-(2,6-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515721

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 33491556) is N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YRQWTFPBFDLBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6OS/c22-16-9-10-18(23-13-16)24-20(29)15-30-21-26-25-19(14-27-11-5-2-6-12-27)28(21)17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H,23,24,29).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 33491556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).