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

C17H27N3O2S — CID 97484718

IUPAC2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2C[C@H]3CCC[C@@]3(COCC3CCOCC3)C2)s1
InChIInChI=1S/C17H27N3O2S/c1-13-18-19-16(23-13)20-9-15-3-2-6-17(15,11-20)12-22-10-14-4-7-21-8-5-14/h14-15H,2-12H2,1H3/t15-,17+/m1/s1
InChIKeyBIPQKLOCGMNFRM-WBVHZDCISA-N
MW337.49 g/mol
LogP2.90
Rot. Bonds5

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

2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 97484718) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID97484718
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2C[C@H]3CCC[C@@]3(COCC3CCOCC3)C2)s1
InChIInChI=1S/C17H27N3O2S/c1-13-18-19-16(23-13)20-9-15-3-2-6-17(15,11-20)12-22-10-14-4-7-21-8-5-14/h14-15H,2-12H2,1H3/t15-,17+/m1/s1
InChIKeyBIPQKLOCGMNFRM-WBVHZDCISA-N
XLogP2.90
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-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-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole (CID 97484718) is 2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-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-(oxan-4-ylmethoxymethyl)-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-(oxan-4-ylmethoxymethyl)-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(COCC3CCOCC3)C2)s1.
What is the InChIKey of 2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is BIPQKLOCGMNFRM-WBVHZDCISA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13-18-19-16(23-13)20-9-15-3-2-6-17(15,11-20)12-22-10-14-4-7-21-8-5-14/h14-15H,2-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of 2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole?
2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 337.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 97484718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).