N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide

C27H24N6O3S2 — CID 4592530

IUPACN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1-c1cccc(C)c1
InChIInChI=1S/C27H24N6O3S2/c1-17-8-7-9-18(14-17)33-23(15-28-25(35)19-10-3-5-12-21(19)36-2)31-32-27(33)37-16-24(34)30-26-29-20-11-4-6-13-22(20)38-26/h3-14H,15-16H2,1-2H3,(H,28,35)(H,29,30,34)
InChIKeyKHSVYTJXUXKMEM-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.85
Rot. Bonds9

About N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (PubChem CID 4592530) has the molecular formula C27H24N6O3S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
PubChem CID4592530
Molecular FormulaC27H24N6O3S2
Molecular Weight544.66 g/mol
Exact Mass544.14
IUPAC NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1-c1cccc(C)c1
InChIInChI=1S/C27H24N6O3S2/c1-17-8-7-9-18(14-17)33-23(15-28-25(35)19-10-3-5-12-21(19)36-2)31-32-27(33)37-16-24(34)30-26-29-20-11-4-6-13-22(20)38-26/h3-14H,15-16H2,1-2H3,(H,28,35)(H,29,30,34)
InChIKeyKHSVYTJXUXKMEM-UHFFFAOYSA-N
XLogP4.85
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
CID 3261898
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173072
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 4687529
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 3328242
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
diethyl 5-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3463784
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4191670
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 40998905
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 4054505
ethyl 2-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4080105
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 5064388
N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4192148

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (CID 4592530) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1-c1cccc(C)c1.
What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?
The InChIKey is KHSVYTJXUXKMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3S2/c1-17-8-7-9-18(14-17)33-23(15-28-25(35)19-10-3-5-12-21(19)36-2)31-32-27(33)37-16-24(34)30-26-29-20-11-4-6-13-22(20)38-26/h3-14H,15-16H2,1-2H3,(H,28,35)(H,29,30,34).
What are the key properties of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide has a molecular weight of 544.66 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 4592530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).