4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane

C13H14BrN3S — CID 113394491

IUPAC4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane
SMILESBrc1cnc2c(N3CCCSCC3)ccnc2c1
InChIInChI=1S/C13H14BrN3S/c14-10-8-11-13(16-9-10)12(2-3-15-11)17-4-1-6-18-7-5-17/h2-3,8-9H,1,4-7H2
InChIKeyYGJYVQYUXJACQX-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.34
Rot. Bonds1

About 4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane

4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane (PubChem CID 113394491) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane
PubChem CID113394491
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane
SMILESBrc1cnc2c(N3CCCSCC3)ccnc2c1
InChIInChI=1S/C13H14BrN3S/c14-10-8-11-13(16-9-10)12(2-3-15-11)17-4-1-6-18-7-5-17/h2-3,8-9H,1,4-7H2
InChIKeyYGJYVQYUXJACQX-UHFFFAOYSA-N
XLogP3.34
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-8-(4-phenyl-1,4-diazepan-1-yl)-1,5-naphthyridine
CID 133482284
3-bromo-8-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-1,5-naphthyridine
CID 133481610
[1-(7-bromo-1,5-naphthyridin-4-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 133481700
3-bromo-8-(4-pyridazin-3-ylpiperazin-1-yl)-1,5-naphthyridine
CID 133482708
4-(1,6-naphthyridin-4-yl)-1,4-thiazepane
CID 166233200
1-[1-(7-bromo-1,5-naphthyridin-4-yl)piperidin-4-yl]pyrrolidin-2-one
CID 133482933
3-bromo-8-(3,4-dimethylpiperazin-1-yl)-1,5-naphthyridine
CID 113394506
1-(7-bromo-1,5-naphthyridin-4-yl)-N-methylpiperidine-3-carboxamide
CID 104530089
1-(7-bromo-1,5-naphthyridin-4-yl)-3-methylpiperidin-4-ol
CID 114680866
[4-(7-bromo-1,5-naphthyridin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 133481833
[4-(7-bromo-1,5-naphthyridin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 133481788
3-amino-1-(7-bromo-1,5-naphthyridin-4-yl)pyrrolidine-3-carboxylic acid
CID 107325271

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane?
The IUPAC name of 4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane (CID 113394491) is 4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane?
The canonical SMILES for 4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane is Brc1cnc2c(N3CCCSCC3)ccnc2c1.
What is the InChIKey of 4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane?
The InChIKey is YGJYVQYUXJACQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c14-10-8-11-13(16-9-10)12(2-3-15-11)17-4-1-6-18-7-5-17/h2-3,8-9H,1,4-7H2.
What are the key properties of 4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane?
4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane has a molecular weight of 324.25 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-1,5-naphthyridin-4-yl)-1,4-thiazepane is sourced from PubChem (CID 113394491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).