4-(1,6-naphthyridin-4-yl)-1,4-thiazepane

C13H15N3S — CID 166233200

IUPAC4-(1,6-naphthyridin-4-yl)-1,4-thiazepane
SMILESc1cc2nccc(N3CCCSCC3)c2cn1
InChIInChI=1S/C13H15N3S/c1-6-16(7-9-17-8-1)13-3-5-15-12-2-4-14-10-11(12)13/h2-5,10H,1,6-9H2
InChIKeyHILLYPWURJHQPY-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.57
Rot. Bonds1

About 4-(1,6-naphthyridin-4-yl)-1,4-thiazepane

4-(1,6-naphthyridin-4-yl)-1,4-thiazepane (PubChem CID 166233200) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(1,6-naphthyridin-4-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(1,6-naphthyridin-4-yl)-1,4-thiazepane
PubChem CID166233200
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name4-(1,6-naphthyridin-4-yl)-1,4-thiazepane
SMILESc1cc2nccc(N3CCCSCC3)c2cn1
InChIInChI=1S/C13H15N3S/c1-6-16(7-9-17-8-1)13-3-5-15-12-2-4-14-10-11(12)13/h2-5,10H,1,6-9H2
InChIKeyHILLYPWURJHQPY-UHFFFAOYSA-N
XLogP2.57
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,6-naphthyridin-4-yl)-1,4-thiazepane?
The IUPAC name of 4-(1,6-naphthyridin-4-yl)-1,4-thiazepane (CID 166233200) is 4-(1,6-naphthyridin-4-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(1,6-naphthyridin-4-yl)-1,4-thiazepane?
The canonical SMILES for 4-(1,6-naphthyridin-4-yl)-1,4-thiazepane is c1cc2nccc(N3CCCSCC3)c2cn1.
What is the InChIKey of 4-(1,6-naphthyridin-4-yl)-1,4-thiazepane?
The InChIKey is HILLYPWURJHQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-6-16(7-9-17-8-1)13-3-5-15-12-2-4-14-10-11(12)13/h2-5,10H,1,6-9H2.
What are the key properties of 4-(1,6-naphthyridin-4-yl)-1,4-thiazepane?
4-(1,6-naphthyridin-4-yl)-1,4-thiazepane has a molecular weight of 245.35 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,6-naphthyridin-4-yl)-1,4-thiazepane is sourced from PubChem (CID 166233200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).