6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole

C19H22N4S — CID 58483573

IUPAC6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole
SMILESCSc1nn(-c2ccccc2)c2cc(N3CCCNCC3)ccc12
InChIInChI=1S/C19H22N4S/c1-24-19-17-9-8-16(22-12-5-10-20-11-13-22)14-18(17)23(21-19)15-6-3-2-4-7-15/h2-4,6-9,14,20H,5,10-13H2,1H3
InChIKeyLLFAXCTYEOFGQG-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.55
Rot. Bonds3

About 6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole

6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole (PubChem CID 58483573) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole.

Molecular Properties

Compound Name6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole
PubChem CID58483573
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole
SMILESCSc1nn(-c2ccccc2)c2cc(N3CCCNCC3)ccc12
InChIInChI=1S/C19H22N4S/c1-24-19-17-9-8-16(22-12-5-10-20-11-13-22)14-18(17)23(21-19)15-6-3-2-4-7-15/h2-4,6-9,14,20H,5,10-13H2,1H3
InChIKeyLLFAXCTYEOFGQG-UHFFFAOYSA-N
XLogP3.55
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole?
The IUPAC name of 6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole (CID 58483573) is 6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole.
What is the SMILES notation for 6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole?
The canonical SMILES for 6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole is CSc1nn(-c2ccccc2)c2cc(N3CCCNCC3)ccc12.
What is the InChIKey of 6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole?
The InChIKey is LLFAXCTYEOFGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-24-19-17-9-8-16(22-12-5-10-20-11-13-22)14-18(17)23(21-19)15-6-3-2-4-7-15/h2-4,6-9,14,20H,5,10-13H2,1H3.
What are the key properties of 6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole?
6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole has a molecular weight of 338.48 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepan-1-yl)-3-methylsulfanyl-1-phenylindazole is sourced from PubChem (CID 58483573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).