2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole

C16H20N4OS — CID 97484997

IUPAC2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2C[C@H]3CCC[C@@]3(COc3cccnc3)C2)s1
InChIInChI=1S/C16H20N4OS/c1-12-18-19-15(22-12)20-9-13-4-2-6-16(13,10-20)11-21-14-5-3-7-17-8-14/h3,5,7-8,13H,2,4,6,9-11H2,1H3/t13-,16+/m1/s1
InChIKeyFDTDFBNDNLLVGR-CJNGLKHVSA-N
MW316.43 g/mol
LogP2.93
Rot. Bonds4

About 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole

2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 97484997) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID97484997
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2C[C@H]3CCC[C@@]3(COc3cccnc3)C2)s1
InChIInChI=1S/C16H20N4OS/c1-12-18-19-15(22-12)20-9-13-4-2-6-16(13,10-20)11-21-14-5-3-7-17-8-14/h3,5,7-8,13H,2,4,6,9-11H2,1H3/t13-,16+/m1/s1
InChIKeyFDTDFBNDNLLVGR-CJNGLKHVSA-N
XLogP2.93
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole with MolForge

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Related Compounds

2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole
CID 97484718
2-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 155830598
2-[[(3aS,6aS)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97484970
(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124811935
(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124911985
6-methyl-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131661729
2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 131653298
[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853738
(4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363954
[2-([1,3]thiazolo[4,5-c]pyridin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
CID 155980244
(3aR,7aS)-5-(6-methoxypyrimidin-4-yl)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124794791
N,N-dimethyl-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
CID 131648028

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole (CID 97484997) is 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2C[C@H]3CCC[C@@]3(COc3cccnc3)C2)s1.
What is the InChIKey of 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is FDTDFBNDNLLVGR-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12-18-19-15(22-12)20-9-13-4-2-6-16(13,10-20)11-21-14-5-3-7-17-8-14/h3,5,7-8,13H,2,4,6,9-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole?
2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 316.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 97484997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).