3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone

C13H20N4OS — CID 115561682

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone
SMILESCCCNc1nnc(C(=O)N2CC3CCCC3C2)s1
InChIInChI=1S/C13H20N4OS/c1-2-6-14-13-16-15-11(19-13)12(18)17-7-9-4-3-5-10(9)8-17/h9-10H,2-8H2,1H3,(H,14,16)
InChIKeyVOHJNCAWWAEORM-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.23
Rot. Bonds4

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 115561682) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone
PubChem CID115561682
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone
SMILESCCCNc1nnc(C(=O)N2CC3CCCC3C2)s1
InChIInChI=1S/C13H20N4OS/c1-2-6-14-13-16-15-11(19-13)12(18)17-7-9-4-3-5-10(9)8-17/h9-10H,2-8H2,1H3,(H,14,16)
InChIKeyVOHJNCAWWAEORM-UHFFFAOYSA-N
XLogP2.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone (CID 115561682) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone is CCCNc1nnc(C(=O)N2CC3CCCC3C2)s1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone?
The InChIKey is VOHJNCAWWAEORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-2-6-14-13-16-15-11(19-13)12(18)17-7-9-4-3-5-10(9)8-17/h9-10H,2-8H2,1H3,(H,14,16).
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone has a molecular weight of 280.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 115561682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).