N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H27N5O2S2 — CID 19632081

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccc(C)c(C)c4)cs3)n2C)cc1
InChIInChI=1S/C25H27N5O2S2/c1-5-18-7-10-20(11-8-18)32-13-22-28-29-25(30(22)4)34-15-23(31)27-24-26-21(14-33-24)19-9-6-16(2)17(3)12-19/h6-12,14H,5,13,15H2,1-4H3,(H,26,27,31)
InChIKeyIGKSCXJZHWOIIL-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.43
Rot. Bonds9

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19632081) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19632081
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccc(C)c(C)c4)cs3)n2C)cc1
InChIInChI=1S/C25H27N5O2S2/c1-5-18-7-10-20(11-8-18)32-13-22-28-29-25(30(22)4)34-15-23(31)27-24-26-21(14-33-24)19-9-6-16(2)17(3)12-19/h6-12,14H,5,13,15H2,1-4H3,(H,26,27,31)
InChIKeyIGKSCXJZHWOIIL-UHFFFAOYSA-N
XLogP5.43
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 21165883
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716324
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165541
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304528
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19632929
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 21165882
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2407759
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638974
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165182
2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19632129
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 21164675
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716797

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19632081) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccc(C)c(C)c4)cs3)n2C)cc1.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IGKSCXJZHWOIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-5-18-7-10-20(11-8-18)32-13-22-28-29-25(30(22)4)34-15-23(31)27-24-26-21(14-33-24)19-9-6-16(2)17(3)12-19/h6-12,14H,5,13,15H2,1-4H3,(H,26,27,31).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 493.66 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19632081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).