2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C20H19FN6S — CID 133456768

IUPAC2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C20H19FN6S/c21-17-6-4-15(5-7-17)13-18-24-25-20(28-18)27-10-2-9-26(11-12-27)19-16(14-22)3-1-8-23-19/h1,3-8H,2,9-13H2
InChIKeySKPXDWURONPXKW-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.25
Rot. Bonds4

About 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 133456768) has the molecular formula C20H19FN6S and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID133456768
Molecular FormulaC20H19FN6S
Molecular Weight394.48 g/mol
Exact Mass394.14
IUPAC Name2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C20H19FN6S/c21-17-6-4-15(5-7-17)13-18-24-25-20(28-18)27-10-2-9-26(11-12-27)19-16(14-22)3-1-8-23-19/h1,3-8H,2,9-13H2
InChIKeySKPXDWURONPXKW-UHFFFAOYSA-N
XLogP3.25
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 133456768) is 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCCN(c2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is SKPXDWURONPXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6S/c21-17-6-4-15(5-7-17)13-18-24-25-20(28-18)27-10-2-9-26(11-12-27)19-16(14-22)3-1-8-23-19/h1,3-8H,2,9-13H2.
What are the key properties of 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 394.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 133456768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).