7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C23H25N3O3S — CID 55467128

IUPAC7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)C2CSC3(C)CCC(=O)N23)cc1
InChIInChI=1S/C23H25N3O3S/c1-15-7-9-16(10-8-15)13-24-21(28)17-5-3-4-6-18(17)25-22(29)19-14-30-23(2)12-11-20(27)26(19)23/h3-10,19H,11-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyMORJFAQOXOEUNA-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.32
Rot. Bonds5

About 7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 55467128) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID55467128
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)C2CSC3(C)CCC(=O)N23)cc1
InChIInChI=1S/C23H25N3O3S/c1-15-7-9-16(10-8-15)13-24-21(28)17-5-3-4-6-18(17)25-22(29)19-14-30-23(2)12-11-20(27)26(19)23/h3-10,19H,11-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyMORJFAQOXOEUNA-UHFFFAOYSA-N
XLogP3.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,7aS)-N-(2,3-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714196
7a-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43024937
(3S,7aR)-N-(2-chloro-4-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8885874
(4-methylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822528
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666
7a-methyl-5-oxo-N-(2-thiophen-2-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51287062
(3R,7aR)-7a-methyl-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 124733942
7a-methyl-5-oxo-N-[2-(trifluoromethylsulfanyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 86991780
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 4790679
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55765433

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 55467128) is 7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1ccc(CNC(=O)c2ccccc2NC(=O)C2CSC3(C)CCC(=O)N23)cc1.
What is the InChIKey of 7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is MORJFAQOXOEUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-7-9-16(10-8-15)13-24-21(28)17-5-3-4-6-18(17)25-22(29)19-14-30-23(2)12-11-20(27)26(19)23/h3-10,19H,11-14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 55467128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).