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

C27H24N6O4S2 — CID 4191670

IUPACN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccccc2OC)c1
InChIInChI=1S/C27H24N6O4S2/c1-36-18-9-7-8-17(14-18)25(35)28-15-23-31-32-27(33(23)20-11-4-5-12-21(20)37-2)38-16-24(34)30-26-29-19-10-3-6-13-22(19)39-26/h3-14H,15-16H2,1-2H3,(H,28,35)(H,29,30,34)
InChIKeyLDEFKMBLMPAHPR-UHFFFAOYSA-N
MW560.66 g/mol
LogP4.55
Rot. Bonds10

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

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide (PubChem CID 4191670) has the molecular formula C27H24N6O4S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
PubChem CID4191670
Molecular FormulaC27H24N6O4S2
Molecular Weight560.66 g/mol
Exact Mass560.13
IUPAC NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccccc2OC)c1
InChIInChI=1S/C27H24N6O4S2/c1-36-18-9-7-8-17(14-18)25(35)28-15-23-31-32-27(33(23)20-11-4-5-12-21(20)37-2)38-16-24(34)30-26-29-19-10-3-6-13-22(19)39-26/h3-14H,15-16H2,1-2H3,(H,28,35)(H,29,30,34)
InChIKeyLDEFKMBLMPAHPR-UHFFFAOYSA-N
XLogP4.55
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 3516409
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-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
CID 56728365
N-[[5-ethylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4536203
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]-2-methoxybenzamide
CID 4592530
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
3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 16815430
N-[[4-(2,5-dimethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5159611
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
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 23884458

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The IUPAC name of 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) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccccc2OC)c1.
What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
The InChIKey is LDEFKMBLMPAHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S2/c1-36-18-9-7-8-17(14-18)25(35)28-15-23-31-32-27(33(23)20-11-4-5-12-21(20)37-2)38-16-24(34)30-26-29-19-10-3-6-13-22(19)39-26/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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide has a molecular weight of 560.66 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 4191670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).