N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide

C19H14ClF3N4O2S — CID 3222129

IUPACN-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide
SMILESO=C(CN(C(=O)c1csnn1)c1cc(C(F)(F)F)ccc1Cl)NCc1ccccc1
InChIInChI=1S/C19H14ClF3N4O2S/c20-14-7-6-13(19(21,22)23)8-16(14)27(18(29)15-11-30-26-25-15)10-17(28)24-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,24,28)
InChIKeyRZSYBACEUQROKQ-UHFFFAOYSA-N
MW454.86 g/mol
LogP4.17
Rot. Bonds6

About N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide

N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide (PubChem CID 3222129) has the molecular formula C19H14ClF3N4O2S and a molecular weight of 454.86 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide
PubChem CID3222129
Molecular FormulaC19H14ClF3N4O2S
Molecular Weight454.86 g/mol
Exact Mass454.05
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide
SMILESO=C(CN(C(=O)c1csnn1)c1cc(C(F)(F)F)ccc1Cl)NCc1ccccc1
InChIInChI=1S/C19H14ClF3N4O2S/c20-14-7-6-13(19(21,22)23)8-16(14)27(18(29)15-11-30-26-25-15)10-17(28)24-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,24,28)
InChIKeyRZSYBACEUQROKQ-UHFFFAOYSA-N
XLogP4.17
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide (CID 3222129) is N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide is O=C(CN(C(=O)c1csnn1)c1cc(C(F)(F)F)ccc1Cl)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide?
The InChIKey is RZSYBACEUQROKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2S/c20-14-7-6-13(19(21,22)23)8-16(14)27(18(29)15-11-30-26-25-15)10-17(28)24-9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,24,28).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide?
N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide has a molecular weight of 454.86 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3222129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).