(3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C18H25N3O4S2 — CID 8883747

IUPAC(3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1
InChIInChI=1S/C18H25N3O4S2/c1-4-20(5-2)27(24,25)14-8-6-7-13(11-14)19-17(23)15-12-26-18(3)10-9-16(22)21(15)18/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,19,23)/t15-,18-/m1/s1
InChIKeyBMJNFIORRJIXDZ-CRAIPNDOSA-N
MW411.55 g/mol
LogP2.11
Rot. Bonds6

About (3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 8883747) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID8883747
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC Name(3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1
InChIInChI=1S/C18H25N3O4S2/c1-4-20(5-2)27(24,25)14-8-6-7-13(11-14)19-17(23)15-12-26-18(3)10-9-16(22)21(15)18/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,19,23)/t15-,18-/m1/s1
InChIKeyBMJNFIORRJIXDZ-CRAIPNDOSA-N
XLogP2.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 9095695
(3R,7aR)-N-(3-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 40986865
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43010061
N-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42998581
(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
(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
(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
[2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822406
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
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[2-(3-fluoroanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822396
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16603117
[2-(3-chloroanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823259

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (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) is (3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1.
What is the InChIKey of (3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is BMJNFIORRJIXDZ-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-4-20(5-2)27(24,25)14-8-6-7-13(11-14)19-17(23)15-12-26-18(3)10-9-16(22)21(15)18/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,19,23)/t15-,18-/m1/s1.
What are the key properties of (3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-N-[3-(diethylsulfamoyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 8883747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).