(3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C16H20N4O3S — CID 97386729

IUPAC(3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESO=C(O)[C@]12CCCN(Cc3ccco3)C[C@H]1CN(c1nncs1)C2
InChIInChI=1S/C16H20N4O3S/c21-14(22)16-4-2-5-19(9-13-3-1-6-23-13)7-12(16)8-20(10-16)15-18-17-11-24-15/h1,3,6,11-12H,2,4-5,7-10H2,(H,21,22)/t12-,16-/m0/s1
InChIKeyQZBNNTBMFDEDKZ-LRDDRELGSA-N
MW348.43 g/mol
LogP1.93
Rot. Bonds4

About (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 97386729) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID97386729
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESO=C(O)[C@]12CCCN(Cc3ccco3)C[C@H]1CN(c1nncs1)C2
InChIInChI=1S/C16H20N4O3S/c21-14(22)16-4-2-5-19(9-13-3-1-6-23-13)7-12(16)8-20(10-16)15-18-17-11-24-15/h1,3,6,11-12H,2,4-5,7-10H2,(H,21,22)/t12-,16-/m0/s1
InChIKeyQZBNNTBMFDEDKZ-LRDDRELGSA-N
XLogP1.93
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid with MolForge

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Related Compounds

(3aS,8aR)-5-carbamoyl-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459763
(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
(3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155825947
(3aS,8aS)-5-(2-ethoxyacetyl)-2-(furan-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124826646
(3aS,8aR)-N-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829913
(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127021434
(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127022052
3-amino-1-(furan-2-ylmethyl)piperidine-3-carboxylic acid
CID 117011822
ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 127021611
(2S)-4-(furan-2-ylmethyl)morpholine-2-carboxylic acid
CID 51441031
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
(3aR,8aR)-2-ethyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459676

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 97386729) is (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is O=C(O)[C@]12CCCN(Cc3ccco3)C[C@H]1CN(c1nncs1)C2.
What is the InChIKey of (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is QZBNNTBMFDEDKZ-LRDDRELGSA-N. The full InChI is InChI=1S/C16H20N4O3S/c21-14(22)16-4-2-5-19(9-13-3-1-6-23-13)7-12(16)8-20(10-16)15-18-17-11-24-15/h1,3,6,11-12H,2,4-5,7-10H2,(H,21,22)/t12-,16-/m0/s1.
What are the key properties of (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 348.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-5-(furan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 97386729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).