(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

C19H25N3O5S2 — CID 31301530

IUPAC(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
SMILESCc1ccc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H25N3O5S2/c1-13-3-4-14(11-16(13)29(25,26)21-7-9-27-10-8-21)20-18(24)15-12-28-19(2)6-5-17(23)22(15)19/h3-4,11,15H,5-10,12H2,1-2H3,(H,20,24)/t15-,19+/m0/s1
InChIKeyNOANSSPZFAJTLF-HNAYVOBHSA-N
MW439.56 g/mol
LogP1.41
Rot. Bonds4

About (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

(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 (PubChem CID 31301530) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID31301530
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC Name(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
SMILESCc1ccc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H25N3O5S2/c1-13-3-4-14(11-16(13)29(25,26)21-7-9-27-10-8-21)20-18(24)15-12-28-19(2)6-5-17(23)22(15)19/h3-4,11,15H,5-10,12H2,1-2H3,(H,20,24)/t15-,19+/m0/s1
InChIKeyNOANSSPZFAJTLF-HNAYVOBHSA-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

[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
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
2,2-dimethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)cyclohexane-1-carboxamide
CID 44591253
(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-(3,4-dimethoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42998603
(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,7aS)-N-(3-acetylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9095695
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
(2R)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)oxolane-2-carboxamide
CID 7979090
(3S,7aS)-N-[3-chloro-4-(difluoromethoxy)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8696497
7a-methyl-N-(3-methylsulfanylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888260
N-(9H-fluoren-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51154960

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is NOANSSPZFAJTLF-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-13-3-4-14(11-16(13)29(25,26)21-7-9-27-10-8-21)20-18(24)15-12-28-19(2)6-5-17(23)22(15)19/h3-4,11,15H,5-10,12H2,1-2H3,(H,20,24)/t15-,19+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 31301530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).