N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H21N5O2S2 — CID 18553839

IUPACN-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2)c1
InChIInChI=1S/C25H21N5O2S2/c1-17-8-7-9-18(14-17)26-23(31)16-33-24-28-27-22(30(24)19-10-3-2-4-11-19)15-29-20-12-5-6-13-21(20)34-25(29)32/h2-14H,15-16H2,1H3,(H,26,31)
InChIKeyZHUZJTOJGJWFKC-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.73
Rot. Bonds7

About N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 18553839) has the molecular formula C25H21N5O2S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID18553839
Molecular FormulaC25H21N5O2S2
Molecular Weight487.61 g/mol
Exact Mass487.11
IUPAC NameN-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2)c1
InChIInChI=1S/C25H21N5O2S2/c1-17-8-7-9-18(14-17)26-23(31)16-33-24-28-27-22(30(24)19-10-3-2-4-11-19)15-29-20-12-5-6-13-21(20)34-25(29)32/h2-14H,15-16H2,1H3,(H,26,31)
InChIKeyZHUZJTOJGJWFKC-UHFFFAOYSA-N
XLogP4.73
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 6622758
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1143351
2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40622681
N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308763
N-(3-methylphenyl)-2-[[4-(4-methylphenyl)-5-[(3-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51370255
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4188331
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1076623
N-(3-acetamidophenyl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137145
N-(furan-2-ylmethyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18553981

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 18553839) is N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZHUZJTOJGJWFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S2/c1-17-8-7-9-18(14-17)26-23(31)16-33-24-28-27-22(30(24)19-10-3-2-4-11-19)15-29-20-12-5-6-13-21(20)34-25(29)32/h2-14H,15-16H2,1H3,(H,26,31).
What are the key properties of N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.61 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-(3-methylphenyl)-2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 18553839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).