(3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C13H17N3O2S2 — CID 52530135

IUPAC(3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1nc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)sc1C
InChIInChI=1S/C13H17N3O2S2/c1-7-8(2)20-12(14-7)15-11(18)9-6-19-13(3)5-4-10(17)16(9)13/h9H,4-6H2,1-3H3,(H,14,15,18)/t9-,13-/m0/s1
InChIKeyFSAATUCVBOXDCE-ZANVPECISA-N
MW311.43 g/mol
LogP2.15
Rot. Bonds2

About (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 52530135) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID52530135
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name(3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1nc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)sc1C
InChIInChI=1S/C13H17N3O2S2/c1-7-8(2)20-12(14-7)15-11(18)9-6-19-13(3)5-4-10(17)16(9)13/h9H,4-6H2,1-3H3,(H,14,15,18)/t9-,13-/m0/s1
InChIKeyFSAATUCVBOXDCE-ZANVPECISA-N
XLogP2.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide with MolForge

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Related Compounds

ethyl 2-[[(3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31302770
(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
(3S,7aR)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31302077
7a-methyl-5-oxo-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 86982820
(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
7a-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47110684
(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)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780710
(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
N-(1-cyclopropylethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47113824
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
7a-methyl-N-naphthalen-2-yl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78776661

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 52530135) is (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1nc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)sc1C.
What is the InChIKey of (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is FSAATUCVBOXDCE-ZANVPECISA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-7-8(2)20-12(14-7)15-11(18)9-6-19-13(3)5-4-10(17)16(9)13/h9H,4-6H2,1-3H3,(H,14,15,18)/t9-,13-/m0/s1.
What are the key properties of (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 52530135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).