(3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

C13H19N3O2S — CID 134689117

IUPAC(3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCNC(=O)[C@@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C13H19N3O2S/c1-14-13(17)11-8-18-7-9-4-16(5-10(9)11)6-12-15-2-3-19-12/h2-3,9-11H,4-8H2,1H3,(H,14,17)/t9-,10-,11+/m0/s1
InChIKeyLKMZIMQAUNBCFB-GARJFASQSA-N
MW281.38 g/mol
LogP0.58
Rot. Bonds3

About (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

(3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (PubChem CID 134689117) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.

Molecular Properties

Compound Name(3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
PubChem CID134689117
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCNC(=O)[C@@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C13H19N3O2S/c1-14-13(17)11-8-18-7-9-4-16(5-10(9)11)6-12-15-2-3-19-12/h2-3,9-11H,4-8H2,1H3,(H,14,17)/t9-,10-,11+/m0/s1
InChIKeyLKMZIMQAUNBCFB-GARJFASQSA-N
XLogP0.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The IUPAC name of (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (CID 134689117) is (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.
What is the SMILES notation for (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The canonical SMILES for (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is CNC(=O)[C@@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21.
What is the InChIKey of (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The InChIKey is LKMZIMQAUNBCFB-GARJFASQSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-14-13(17)11-8-18-7-9-4-16(5-10(9)11)6-12-15-2-3-19-12/h2-3,9-11H,4-8H2,1H3,(H,14,17)/t9-,10-,11+/m0/s1.
What are the key properties of (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
(3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide has a molecular weight of 281.38 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is sourced from PubChem (CID 134689117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).