methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate

C12H16N4O3S — CID 135191022

IUPACmethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate
SMILESCOC(=O)c1nsc(NC(=O)N2CC3CCCC3C2)n1
InChIInChI=1S/C12H16N4O3S/c1-19-10(17)9-13-11(20-15-9)14-12(18)16-5-7-3-2-4-8(7)6-16/h7-8H,2-6H2,1H3,(H,13,14,15,18)
InChIKeyDVGOEANTWDLVBT-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.59
Rot. Bonds2

About methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate

methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate (PubChem CID 135191022) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate
PubChem CID135191022
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Namemethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate
SMILESCOC(=O)c1nsc(NC(=O)N2CC3CCCC3C2)n1
InChIInChI=1S/C12H16N4O3S/c1-19-10(17)9-13-11(20-15-9)14-12(18)16-5-7-3-2-4-8(7)6-16/h7-8H,2-6H2,1H3,(H,13,14,15,18)
InChIKeyDVGOEANTWDLVBT-UHFFFAOYSA-N
XLogP1.59
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate with MolForge

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Related Compounds

N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 135191023
(3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 135191025
(3aR)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 135191176
N-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155123262
Methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate
CID 166943290
N-(3-formyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 166943322

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate?
The IUPAC name of methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate (CID 135191022) is methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate.
What is the SMILES notation for methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate?
The canonical SMILES for methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate is COC(=O)c1nsc(NC(=O)N2CC3CCCC3C2)n1.
What is the InChIKey of methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate?
The InChIKey is DVGOEANTWDLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-19-10(17)9-13-11(20-15-9)14-12(18)16-5-7-3-2-4-8(7)6-16/h7-8H,2-6H2,1H3,(H,13,14,15,18).
What are the key properties of methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate?
methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 135191022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).