methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate

C13H18N4O3S — CID 166943290

IUPACmethyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate
SMILESCOC(=O)c1nsc(NC(=O)N2CC3CCCC3(C)C2)n1
InChIInChI=1S/C13H18N4O3S/c1-13-5-3-4-8(13)6-17(7-13)12(19)15-11-14-9(16-21-11)10(18)20-2/h8H,3-7H2,1-2H3,(H,14,15,16,19)
InChIKeyUNVVZKFPLCJYRU-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.98
Rot. Bonds2

About methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate

methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate (PubChem CID 166943290) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate
PubChem CID166943290
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Namemethyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate
SMILESCOC(=O)c1nsc(NC(=O)N2CC3CCCC3(C)C2)n1
InChIInChI=1S/C13H18N4O3S/c1-13-5-3-4-8(13)6-17(7-13)12(19)15-11-14-9(16-21-11)10(18)20-2/h8H,3-7H2,1-2H3,(H,14,15,16,19)
InChIKeyUNVVZKFPLCJYRU-UHFFFAOYSA-N
XLogP1.98
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate?
The IUPAC name of methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate (CID 166943290) is methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate.
What is the SMILES notation for methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate?
The canonical SMILES for methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate is COC(=O)c1nsc(NC(=O)N2CC3CCCC3(C)C2)n1.
What is the InChIKey of methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate?
The InChIKey is UNVVZKFPLCJYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-13-5-3-4-8(13)6-17(7-13)12(19)15-11-14-9(16-21-11)10(18)20-2/h8H,3-7H2,1-2H3,(H,14,15,16,19).
What are the key properties of methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate?
methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)amino]-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 166943290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).