N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H23N7O2S2 — CID 23857854

IUPACN-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1
InChIInChI=1S/C23H23N7O2S2/c1-15(31)25-17-8-10-18(11-9-17)26-21(32)14-34-23-29-28-20(30(23)2)12-24-22-27-19(13-33-22)16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3,(H,24,27)(H,25,31)(H,26,32)
InChIKeyTVXMNSCBOUFEIO-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.24
Rot. Bonds9

About N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23857854) has the molecular formula C23H23N7O2S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID23857854
Molecular FormulaC23H23N7O2S2
Molecular Weight493.62 g/mol
Exact Mass493.14
IUPAC NameN-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1
InChIInChI=1S/C23H23N7O2S2/c1-15(31)25-17-8-10-18(11-9-17)26-21(32)14-34-23-29-28-20(30(23)2)12-24-22-27-19(13-33-22)16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3,(H,24,27)(H,25,31)(H,26,32)
InChIKeyTVXMNSCBOUFEIO-UHFFFAOYSA-N
XLogP4.24
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1440505
methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3666822
N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3882356
2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3206710
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874
2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43811993
(E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6041005
2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 23610349
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301740
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19641735
2-[(5-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 7267669
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17378112

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23857854) is N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TVXMNSCBOUFEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S2/c1-15(31)25-17-8-10-18(11-9-17)26-21(32)14-34-23-29-28-20(30(23)2)12-24-22-27-19(13-33-22)16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3,(H,24,27)(H,25,31)(H,26,32).
What are the key properties of N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 493.62 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23857854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).