3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine

C14H23N7OS — CID 57095051

IUPAC3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine
SMILESNc1nsnc1NCCCOn1cc(CN2CCCCC2)cn1
InChIInChI=1S/C14H23N7OS/c15-13-14(19-23-18-13)16-5-4-8-22-21-11-12(9-17-21)10-20-6-2-1-3-7-20/h9,11H,1-8,10H2,(H2,15,18)(H,16,19)
InChIKeyFDBWGHLJVDSLBM-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.23
Rot. Bonds8

About 3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine

3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 57095051) has the molecular formula C14H23N7OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID57095051
Molecular FormulaC14H23N7OS
Molecular Weight337.45 g/mol
Exact Mass337.17
IUPAC Name3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine
SMILESNc1nsnc1NCCCOn1cc(CN2CCCCC2)cn1
InChIInChI=1S/C14H23N7OS/c15-13-14(19-23-18-13)16-5-4-8-22-21-11-12(9-17-21)10-20-6-2-1-3-7-20/h9,11H,1-8,10H2,(H2,15,18)(H,16,19)
InChIKeyFDBWGHLJVDSLBM-UHFFFAOYSA-N
XLogP1.23
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine (CID 57095051) is 3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine is Nc1nsnc1NCCCOn1cc(CN2CCCCC2)cn1.
What is the InChIKey of 3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is FDBWGHLJVDSLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7OS/c15-13-14(19-23-18-13)16-5-4-8-22-21-11-12(9-17-21)10-20-6-2-1-3-7-20/h9,11H,1-8,10H2,(H2,15,18)(H,16,19).
What are the key properties of 3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine?
3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 337.45 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[4-(piperidin-1-ylmethyl)pyrazol-1-yl]oxypropyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 57095051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).