N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C17H22N2O2S — CID 42998581

IUPACN-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCc1cccc(C)c1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C17H22N2O2S/c1-4-12-7-5-6-11(2)15(12)18-16(21)13-10-22-17(3)9-8-14(20)19(13)17/h5-7,13H,4,8-10H2,1-3H3,(H,18,21)
InChIKeyCWIRJBCECOBGFG-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.95
Rot. Bonds3

About N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 42998581) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID42998581
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCc1cccc(C)c1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C17H22N2O2S/c1-4-12-7-5-6-11(2)15(12)18-16(21)13-10-22-17(3)9-8-14(20)19(13)17/h5-7,13H,4,8-10H2,1-3H3,(H,18,21)
InChIKeyCWIRJBCECOBGFG-UHFFFAOYSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7a-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43024937
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823116
(3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51535684
(3R,7aS)-N-(3-acetylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9095695
(3S,7aS)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95330768
7a-methyl-N-(3-methylsulfanylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888260
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
(3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8883747
7a-methyl-N-naphthalen-2-yl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78776661
4-acetyl-N-(2-ethyl-6-methylphenyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 20919129
(3R,7aS)-7a-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 41291428
2-[4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 119253803

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 42998581) is N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCc1cccc(C)c1NC(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is CWIRJBCECOBGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-4-12-7-5-6-11(2)15(12)18-16(21)13-10-22-17(3)9-8-14(20)19(13)17/h5-7,13H,4,8-10H2,1-3H3,(H,18,21).
What are the key properties of N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 42998581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).