(3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H17N3O3S — CID 137338545

IUPAC(3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(c1nnc(-c3ccccc3)s1)C2
InChIInChI=1S/C16H17N3O3S/c20-14(21)16-6-7-22-9-12(16)8-19(10-16)15-18-17-13(23-15)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,20,21)/t12-,16+/m1/s1
InChIKeyQJIDSACXWOQQCB-WBMJQRKESA-N
MW331.40 g/mol
LogP2.13
Rot. Bonds3

About (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137338545) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137338545
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(c1nnc(-c3ccccc3)s1)C2
InChIInChI=1S/C16H17N3O3S/c20-14(21)16-6-7-22-9-12(16)8-19(10-16)15-18-17-13(23-15)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,20,21)/t12-,16+/m1/s1
InChIKeyQJIDSACXWOQQCB-WBMJQRKESA-N
XLogP2.13
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628589
N-[(3R,4S)-4-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]oxane-4-carboxamide
CID 154568279
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627209
(3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341655
(3aR,7aR)-2-imidazo[1,2-a]pyridin-3-ylsulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137345247
(3aR,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340056
(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627824
(3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628510
(1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135116474
(3aS,8aR)-5-[(3R)-oxolan-3-yl]-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459761

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137338545) is (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(O)[C@]12CCOC[C@H]1CN(c1nnc(-c3ccccc3)s1)C2.
What is the InChIKey of (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is QJIDSACXWOQQCB-WBMJQRKESA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-14(21)16-6-7-22-9-12(16)8-19(10-16)15-18-17-13(23-15)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,20,21)/t12-,16+/m1/s1.
What are the key properties of (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 331.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137338545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).