5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide

C19H14F3N5O3S2 — CID 140941777

IUPAC5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(-c2cccc(C#N)c2)cnc1C(=O)/N=c1/sc(C(F)(F)F)nn1C
InChIInChI=1S/C19H14F3N5O3S2/c1-3-32(29,30)14-8-13(12-6-4-5-11(7-12)9-23)10-24-15(14)16(28)25-18-27(2)26-17(31-18)19(20,21)22/h4-8,10H,3H2,1-2H3/b25-18+
InChIKeyMDUAWLYLGTWINL-XIEYBQDHSA-N
MW481.48 g/mol
LogP2.97
Rot. Bonds4

About 5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide

5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide (PubChem CID 140941777) has the molecular formula C19H14F3N5O3S2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide
PubChem CID140941777
Molecular FormulaC19H14F3N5O3S2
Molecular Weight481.48 g/mol
Exact Mass481.05
IUPAC Name5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(-c2cccc(C#N)c2)cnc1C(=O)/N=c1/sc(C(F)(F)F)nn1C
InChIInChI=1S/C19H14F3N5O3S2/c1-3-32(29,30)14-8-13(12-6-4-5-11(7-12)9-23)10-24-15(14)16(28)25-18-27(2)26-17(31-18)19(20,21)22/h4-8,10H,3H2,1-2H3/b25-18+
InChIKeyMDUAWLYLGTWINL-XIEYBQDHSA-N
XLogP2.97
TPSA118.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide?
The IUPAC name of 5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide (CID 140941777) is 5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide?
The canonical SMILES for 5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide is CCS(=O)(=O)c1cc(-c2cccc(C#N)c2)cnc1C(=O)/N=c1/sc(C(F)(F)F)nn1C.
What is the InChIKey of 5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide?
The InChIKey is MDUAWLYLGTWINL-XIEYBQDHSA-N. The full InChI is InChI=1S/C19H14F3N5O3S2/c1-3-32(29,30)14-8-13(12-6-4-5-11(7-12)9-23)10-24-15(14)16(28)25-18-27(2)26-17(31-18)19(20,21)22/h4-8,10H,3H2,1-2H3/b25-18+.
What are the key properties of 5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide?
5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)-3-ethylsulfonyl-N-[3-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-ylidene]pyridine-2-carboxamide is sourced from PubChem (CID 140941777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).