5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine

C19H18F2N4S — CID 144534827

IUPAC5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine
SMILESC=C(c1cccnc1)N(CC)c1nnc(-c2ccc(C(C)(F)F)cc2)s1
InChIInChI=1S/C19H18F2N4S/c1-4-25(13(2)15-6-5-11-22-12-15)18-24-23-17(26-18)14-7-9-16(10-8-14)19(3,20)21/h5-12H,2,4H2,1,3H3
InChIKeyOZSUNAVFMZGIPT-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.21
Rot. Bonds6

About 5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine

5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 144534827) has the molecular formula C19H18F2N4S and a molecular weight of 372.44 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine
PubChem CID144534827
Molecular FormulaC19H18F2N4S
Molecular Weight372.44 g/mol
Exact Mass372.12
IUPAC Name5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine
SMILESC=C(c1cccnc1)N(CC)c1nnc(-c2ccc(C(C)(F)F)cc2)s1
InChIInChI=1S/C19H18F2N4S/c1-4-25(13(2)15-6-5-11-22-12-15)18-24-23-17(26-18)14-7-9-16(10-8-14)19(3,20)21/h5-12H,2,4H2,1,3H3
InChIKeyOZSUNAVFMZGIPT-UHFFFAOYSA-N
XLogP5.21
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine (CID 144534827) is 5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine is C=C(c1cccnc1)N(CC)c1nnc(-c2ccc(C(C)(F)F)cc2)s1.
What is the InChIKey of 5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OZSUNAVFMZGIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4S/c1-4-25(13(2)15-6-5-11-22-12-15)18-24-23-17(26-18)14-7-9-16(10-8-14)19(3,20)21/h5-12H,2,4H2,1,3H3.
What are the key properties of 5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine?
5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 372.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoroethyl)phenyl]-N-ethyl-N-(1-pyridin-3-ylethenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 144534827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).