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

C19H25N3O5S2 — CID 55329531

IUPAC7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C19H25N3O5S2/c1-13-3-4-14(29(25,26)21-7-9-27-10-8-21)11-15(13)20-18(24)16-12-28-19(2)6-5-17(23)22(16)19/h3-4,11,16H,5-10,12H2,1-2H3,(H,20,24)
InChIKeyCVCIXWDMKQGNCZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.41
Rot. Bonds4

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

7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 55329531) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID55329531
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC Name7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C19H25N3O5S2/c1-13-3-4-14(29(25,26)21-7-9-27-10-8-21)11-15(13)20-18(24)16-12-28-19(2)6-5-17(23)22(16)19/h3-4,11,16H,5-10,12H2,1-2H3,(H,20,24)
InChIKeyCVCIXWDMKQGNCZ-UHFFFAOYSA-N
XLogP1.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,7aR)-7a-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31301530
7a-methyl-5-oxo-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24981802
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 40943501
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 41117906
N-(4,5-dimethoxy-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42908259
(3R,7aR)-3-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 30825500
(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
(3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 30825440
(3R,7aS)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31302465
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 42908179
(3R,7aR)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 25499504
(4R)-3-benzoyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-1,3-thiazolidine-4-carboxamide
CID 55941234

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 55329531) is 7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-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-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of 7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is CVCIXWDMKQGNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-13-3-4-14(29(25,26)21-7-9-27-10-8-21)11-15(13)20-18(24)16-12-28-19(2)6-5-17(23)22(16)19/h3-4,11,16H,5-10,12H2,1-2H3,(H,20,24).
What are the key properties of 7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 55329531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).