4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide

C15H17BrFN5OS — CID 133423758

IUPAC4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide
SMILESCc1nsc(N2CCCN(c3cc(Br)cc(F)c3C(N)=O)CC2)n1
InChIInChI=1S/C15H17BrFN5OS/c1-9-19-15(24-20-9)22-4-2-3-21(5-6-22)12-8-10(16)7-11(17)13(12)14(18)23/h7-8H,2-6H2,1H3,(H2,18,23)
InChIKeyCSZWQNRRNGLDPQ-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.56
Rot. Bonds3

About 4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide

4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide (PubChem CID 133423758) has the molecular formula C15H17BrFN5OS and a molecular weight of 414.30 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide
PubChem CID133423758
Molecular FormulaC15H17BrFN5OS
Molecular Weight414.30 g/mol
Exact Mass413.03
IUPAC Name4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide
SMILESCc1nsc(N2CCCN(c3cc(Br)cc(F)c3C(N)=O)CC2)n1
InChIInChI=1S/C15H17BrFN5OS/c1-9-19-15(24-20-9)22-4-2-3-21(5-6-22)12-8-10(16)7-11(17)13(12)14(18)23/h7-8H,2-6H2,1H3,(H2,18,23)
InChIKeyCSZWQNRRNGLDPQ-UHFFFAOYSA-N
XLogP2.56
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of 4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide (CID 133423758) is 4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide is Cc1nsc(N2CCCN(c3cc(Br)cc(F)c3C(N)=O)CC2)n1.
What is the InChIKey of 4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is CSZWQNRRNGLDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN5OS/c1-9-19-15(24-20-9)22-4-2-3-21(5-6-22)12-8-10(16)7-11(17)13(12)14(18)23/h7-8H,2-6H2,1H3,(H2,18,23).
What are the key properties of 4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide?
4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 414.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-6-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 133423758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).