5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane

C14H21N3S — CID 54393742

IUPAC5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane
SMILESCCC=CSC1CCN(c2cccnc2)CCN1
InChIInChI=1S/C14H21N3S/c1-2-3-11-18-14-6-9-17(10-8-16-14)13-5-4-7-15-12-13/h3-5,7,11-12,14,16H,2,6,8-10H2,1H3
InChIKeyVILYVDBQQFSPQT-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.86
Rot. Bonds4

About 5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane

5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane (PubChem CID 54393742) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane
PubChem CID54393742
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane
SMILESCCC=CSC1CCN(c2cccnc2)CCN1
InChIInChI=1S/C14H21N3S/c1-2-3-11-18-14-6-9-17(10-8-16-14)13-5-4-7-15-12-13/h3-5,7,11-12,14,16H,2,6,8-10H2,1H3
InChIKeyVILYVDBQQFSPQT-UHFFFAOYSA-N
XLogP2.86
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane?
The IUPAC name of 5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane (CID 54393742) is 5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane.
What is the SMILES notation for 5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane?
The canonical SMILES for 5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane is CCC=CSC1CCN(c2cccnc2)CCN1.
What is the InChIKey of 5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane?
The InChIKey is VILYVDBQQFSPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-2-3-11-18-14-6-9-17(10-8-16-14)13-5-4-7-15-12-13/h3-5,7,11-12,14,16H,2,6,8-10H2,1H3.
What are the key properties of 5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane?
5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane has a molecular weight of 263.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-enylsulfanyl-1-pyridin-3-yl-1,4-diazepane is sourced from PubChem (CID 54393742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).