(3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H24N4O2S — CID 133134752

IUPAC(3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1nnc(N2C[C@@H]3CN(C4CCCCC4)C[C@]3(C(=O)O)C2)s1
InChIInChI=1S/C16H24N4O2S/c1-11-17-18-15(23-11)20-8-12-7-19(13-5-3-2-4-6-13)9-16(12,10-20)14(21)22/h12-13H,2-10H2,1H3,(H,21,22)/t12-,16-/m0/s1
InChIKeyCWSQEZNJYWRDOL-LRDDRELGSA-N
MW336.46 g/mol
LogP2.00
Rot. Bonds3

About (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133134752) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133134752
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name(3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1nnc(N2C[C@@H]3CN(C4CCCCC4)C[C@]3(C(=O)O)C2)s1
InChIInChI=1S/C16H24N4O2S/c1-11-17-18-15(23-11)20-8-12-7-19(13-5-3-2-4-6-13)9-16(12,10-20)14(21)22/h12-13H,2-10H2,1H3,(H,21,22)/t12-,16-/m0/s1
InChIKeyCWSQEZNJYWRDOL-LRDDRELGSA-N
XLogP2.00
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133128099
(3aR,6aR)-2-(oxan-4-yl)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72868085
(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133138127
(3aR,6aR)-2-cyclohexyl-5-(6-methylpyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 86282900
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72882280
(3aR,6aR)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155831151
(3aR,6aR)-2-(carboxymethyl)-5-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50974690
(3aS,6aS)-2-cyclopentyl-5-(5-methyl-1H-imidazole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50968427
(3aS,6aS)-5-acetyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72851970
(3aS,6aS)-5-methylsulfonyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133123506
(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893479
1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
CID 65209414

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133134752) is (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1nnc(N2C[C@@H]3CN(C4CCCCC4)C[C@]3(C(=O)O)C2)s1.
What is the InChIKey of (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is CWSQEZNJYWRDOL-LRDDRELGSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-11-17-18-15(23-11)20-8-12-7-19(13-5-3-2-4-6-13)9-16(12,10-20)14(21)22/h12-13H,2-10H2,1H3,(H,21,22)/t12-,16-/m0/s1.
What are the key properties of (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 336.46 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-cyclohexyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133134752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).