(3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C14H21N3O2S — CID 97461413

IUPAC(3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1
InChIInChI=1S/C14H21N3O2S/c1-16(2)14(18)12-4-3-10-11(19-12)5-7-17(10)9-13-15-6-8-20-13/h6,8,10-12H,3-5,7,9H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyIIPXDHDGFSKASO-UTUOFQBUSA-N
MW295.41 g/mol
LogP1.35
Rot. Bonds3

About (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97461413) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97461413
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name(3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1
InChIInChI=1S/C14H21N3O2S/c1-16(2)14(18)12-4-3-10-11(19-12)5-7-17(10)9-13-15-6-8-20-13/h6,8,10-12H,3-5,7,9H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyIIPXDHDGFSKASO-UTUOFQBUSA-N
XLogP1.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97461413) is (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1.
What is the InChIKey of (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is IIPXDHDGFSKASO-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16(2)14(18)12-4-3-10-11(19-12)5-7-17(10)9-13-15-6-8-20-13/h6,8,10-12H,3-5,7,9H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 295.41 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97461413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).