N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C20H22N4O2S2 — CID 78894067

IUPACN,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1cc(C)n(-c2nccs2)c1C
InChIInChI=1S/C20H22N4O2S2/c1-13-11-15(14(2)24(13)20-21-9-10-28-20)19(26)23(3)12-18(25)22-16-7-5-6-8-17(16)27-4/h5-11H,12H2,1-4H3,(H,22,25)
InChIKeyMSQHTBGRGPRZSX-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.98
Rot. Bonds6

About N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 78894067) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID78894067
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1cc(C)n(-c2nccs2)c1C
InChIInChI=1S/C20H22N4O2S2/c1-13-11-15(14(2)24(13)20-21-9-10-28-20)19(26)23(3)12-18(25)22-16-7-5-6-8-17(16)27-4/h5-11H,12H2,1-4H3,(H,22,25)
InChIKeyMSQHTBGRGPRZSX-UHFFFAOYSA-N
XLogP3.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38764735
N,2,5-trimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55635322
N,N-diethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78881613
N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]furan-3-carboxamide
CID 38765472
2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900172
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 87019841
N-[2-(2-ethylanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 55532619
N-(4-chlorophenyl)-2-[[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 8815657
N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55535124
2,4-difluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 2568683
N-[2-(ethylaminomethyl)phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 119440196
N-[2-(2-ethylanilino)-2-oxoethyl]-N,2,5-trimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 55348131

Frequently Asked Questions

What is the IUPAC name of N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 78894067) is N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is CSc1ccccc1NC(=O)CN(C)C(=O)c1cc(C)n(-c2nccs2)c1C.
What is the InChIKey of N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is MSQHTBGRGPRZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-13-11-15(14(2)24(13)20-21-9-10-28-20)19(26)23(3)12-18(25)22-16-7-5-6-8-17(16)27-4/h5-11H,12H2,1-4H3,(H,22,25).
What are the key properties of N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 414.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78894067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).