(3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

C12H15N3O3S — CID 98894873

IUPAC(3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2cscn2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C12H15N3O3S/c1-13-11(16)7-4-15(9-2-3-18-10(7)9)12(17)8-5-19-6-14-8/h5-7,9-10H,2-4H2,1H3,(H,13,16)/t7-,9+,10+/m0/s1
InChIKeySJFTVLODHIJBJP-FXBDTBDDSA-N
MW281.34 g/mol
LogP0.12
Rot. Bonds2

About (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

(3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 98894873) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID98894873
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name(3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2cscn2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C12H15N3O3S/c1-13-11(16)7-4-15(9-2-3-18-10(7)9)12(17)8-5-19-6-14-8/h5-7,9-10H,2-4H2,1H3,(H,13,16)/t7-,9+,10+/m0/s1
InChIKeySJFTVLODHIJBJP-FXBDTBDDSA-N
XLogP0.12
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 98894873) is (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is CNC(=O)[C@H]1CN(C(=O)c2cscn2)[C@@H]2CCO[C@H]12.
What is the InChIKey of (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is SJFTVLODHIJBJP-FXBDTBDDSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-13-11(16)7-4-15(9-2-3-18-10(7)9)12(17)8-5-19-6-14-8/h5-7,9-10H,2-4H2,1H3,(H,13,16)/t7-,9+,10+/m0/s1.
What are the key properties of (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 281.34 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-N-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 98894873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).