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

C17H26N4O2S — CID 97484970

IUPAC2-[[(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
SMILESCc1nnc(N2C[C@H]3CCC[C@@]3(COCC(=O)N3CCCC3)C2)s1
InChIInChI=1S/C17H26N4O2S/c1-13-18-19-16(24-13)21-9-14-5-4-6-17(14,11-21)12-23-10-15(22)20-7-2-3-8-20/h14H,2-12H2,1H3/t14-,17+/m1/s1
InChIKeyAVDOLQALRLWQCP-PBHICJAKSA-N
MW350.49 g/mol
LogP2.09
Rot. Bonds5

About 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

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 (PubChem CID 97484970) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID97484970
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name2-[[(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
SMILESCc1nnc(N2C[C@H]3CCC[C@@]3(COCC(=O)N3CCCC3)C2)s1
InChIInChI=1S/C17H26N4O2S/c1-13-18-19-16(24-13)21-9-14-5-4-6-17(14,11-21)12-23-10-15(22)20-7-2-3-8-20/h14H,2-12H2,1H3/t14-,17+/m1/s1
InChIKeyAVDOLQALRLWQCP-PBHICJAKSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421443
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-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421448
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
(4aS,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810614
(4aR,8aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363687
[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 97421375
ethyl 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylate
CID 65208891
4-[[(3aR,6aR)-2-(6-methylpyridazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxymethyl]-2-methyl-1,3-thiazole
CID 124798965
(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 97009426
1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
CID 65209414

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(N2C[C@H]3CCC[C@@]3(COCC(=O)N3CCCC3)C2)s1.
What is the InChIKey of 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?
The InChIKey is AVDOLQALRLWQCP-PBHICJAKSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-13-18-19-16(24-13)21-9-14-5-4-6-17(14,11-21)12-23-10-15(22)20-7-2-3-8-20/h14H,2-12H2,1H3/t14-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 350.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97484970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).