1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane

C16H19N3S — CID 10850725

IUPAC1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane
SMILESc1ccc(Sc2cncc(N3CCCNCC3)c2)cc1
InChIInChI=1S/C16H19N3S/c1-2-5-15(6-3-1)20-16-11-14(12-18-13-16)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2
InChIKeyBZPZCQLLIGBWBF-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.03
Rot. Bonds3

About 1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane

1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane (PubChem CID 10850725) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane
PubChem CID10850725
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane
SMILESc1ccc(Sc2cncc(N3CCCNCC3)c2)cc1
InChIInChI=1S/C16H19N3S/c1-2-5-15(6-3-1)20-16-11-14(12-18-13-16)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2
InChIKeyBZPZCQLLIGBWBF-UHFFFAOYSA-N
XLogP3.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane (CID 10850725) is 1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane is c1ccc(Sc2cncc(N3CCCNCC3)c2)cc1.
What is the InChIKey of 1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane?
The InChIKey is BZPZCQLLIGBWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-2-5-15(6-3-1)20-16-11-14(12-18-13-16)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2.
What are the key properties of 1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane?
1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane has a molecular weight of 285.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenylsulfanyl-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 10850725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).