2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine

C13H25N3S — CID 169004908

IUPAC2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCN(CCCSC2=NCCCCN2)CC1
InChIInChI=1S/C13H25N3S/c1-4-9-16(10-5-1)11-6-12-17-13-14-7-2-3-8-15-13/h1-12H2,(H,14,15)
InChIKeyWEDNNBVHHFCWFM-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.34
Rot. Bonds4

About 2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine

2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 169004908) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID169004908
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESC1CCN(CCCSC2=NCCCCN2)CC1
InChIInChI=1S/C13H25N3S/c1-4-9-16(10-5-1)11-6-12-17-13-14-7-2-3-8-15-13/h1-12H2,(H,14,15)
InChIKeyWEDNNBVHHFCWFM-UHFFFAOYSA-N
XLogP2.34
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 169004908) is 2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is C1CCN(CCCSC2=NCCCCN2)CC1.
What is the InChIKey of 2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is WEDNNBVHHFCWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-4-9-16(10-5-1)11-6-12-17-13-14-7-2-3-8-15-13/h1-12H2,(H,14,15).
What are the key properties of 2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 255.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylpropylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 169004908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).