5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole

C19H17ClF3N5S — CID 25267085

IUPAC5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole
SMILESFC(F)(F)c1cnc(N2CCCN(c3nc(-c4ccccc4)ns3)CC2)c(Cl)c1
InChIInChI=1S/C19H17ClF3N5S/c20-15-11-14(19(21,22)23)12-24-17(15)27-7-4-8-28(10-9-27)18-25-16(26-29-18)13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2
InChIKeyYCGIWJRYJOUYKM-UHFFFAOYSA-N
MW439.89 g/mol
LogP4.99
Rot. Bonds3

About 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole

5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole (PubChem CID 25267085) has the molecular formula C19H17ClF3N5S and a molecular weight of 439.89 g/mol. Its IUPAC name is 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole
PubChem CID25267085
Molecular FormulaC19H17ClF3N5S
Molecular Weight439.89 g/mol
Exact Mass439.08
IUPAC Name5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole
SMILESFC(F)(F)c1cnc(N2CCCN(c3nc(-c4ccccc4)ns3)CC2)c(Cl)c1
InChIInChI=1S/C19H17ClF3N5S/c20-15-11-14(19(21,22)23)12-24-17(15)27-7-4-8-28(10-9-27)18-25-16(26-29-18)13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2
InChIKeyYCGIWJRYJOUYKM-UHFFFAOYSA-N
XLogP4.99
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole (CID 25267085) is 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole is FC(F)(F)c1cnc(N2CCCN(c3nc(-c4ccccc4)ns3)CC2)c(Cl)c1.
What is the InChIKey of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole?
The InChIKey is YCGIWJRYJOUYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5S/c20-15-11-14(19(21,22)23)12-24-17(15)27-7-4-8-28(10-9-27)18-25-16(26-29-18)13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2.
What are the key properties of 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole?
5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole has a molecular weight of 439.89 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-thiadiazole is sourced from PubChem (CID 25267085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).