N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

C27H26N4O4S3 — CID 21170427

IUPACN-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCSc1nsc(NC(=O)C(Sc2ccc(NC(=O)c3c(OC)cccc3OC)cc2)c2ccccc2)n1
InChIInChI=1S/C27H26N4O4S3/c1-4-36-27-30-26(38-31-27)29-25(33)23(17-9-6-5-7-10-17)37-19-15-13-18(14-16-19)28-24(32)22-20(34-2)11-8-12-21(22)35-3/h5-16,23H,4H2,1-3H3,(H,28,32)(H,29,30,31,33)
InChIKeyYYXAMZSMDPWRLH-UHFFFAOYSA-N
MW566.73 g/mol
LogP6.39
Rot. Bonds11

About N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 21170427) has the molecular formula C27H26N4O4S3 and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID21170427
Molecular FormulaC27H26N4O4S3
Molecular Weight566.73 g/mol
Exact Mass566.11
IUPAC NameN-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCSc1nsc(NC(=O)C(Sc2ccc(NC(=O)c3c(OC)cccc3OC)cc2)c2ccccc2)n1
InChIInChI=1S/C27H26N4O4S3/c1-4-36-27-30-26(38-31-27)29-25(33)23(17-9-6-5-7-10-17)37-19-15-13-18(14-16-19)28-24(32)22-20(34-2)11-8-12-21(22)35-3/h5-16,23H,4H2,1-3H3,(H,28,32)(H,29,30,31,33)
InChIKeyYYXAMZSMDPWRLH-UHFFFAOYSA-N
XLogP6.39
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784848
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 21168769
2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170734
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19299190
N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21171475
2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170527
2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide
CID 18912340
2-[[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898552
2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784810
ethyl 2-[2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19299228
N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21171476
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19318152

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 21170427) is N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is CCSc1nsc(NC(=O)C(Sc2ccc(NC(=O)c3c(OC)cccc3OC)cc2)c2ccccc2)n1.
What is the InChIKey of N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is YYXAMZSMDPWRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S3/c1-4-36-27-30-26(38-31-27)29-25(33)23(17-9-6-5-7-10-17)37-19-15-13-18(14-16-19)28-24(32)22-20(34-2)11-8-12-21(22)35-3/h5-16,23H,4H2,1-3H3,(H,28,32)(H,29,30,31,33).
What are the key properties of N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 566.73 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 21170427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).