N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide

C21H22N4O2S — CID 1445654

IUPACN-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide
SMILESCc1cc(C)c(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c(C)c1
InChIInChI=1S/C21H22N4O2S/c1-14-9-15(2)20(16(3)10-14)25(21(27)18-13-28-24-23-18)12-19(26)22-11-17-7-5-4-6-8-17/h4-10,13H,11-12H2,1-3H3,(H,22,26)
InChIKeyIUNJJBNXESGQIK-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.43
Rot. Bonds6

About N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide

N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide (PubChem CID 1445654) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide
PubChem CID1445654
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide
SMILESCc1cc(C)c(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c(C)c1
InChIInChI=1S/C21H22N4O2S/c1-14-9-15(2)20(16(3)10-14)25(21(27)18-13-28-24-23-18)12-19(26)22-11-17-7-5-4-6-8-17/h4-10,13H,11-12H2,1-3H3,(H,22,26)
InChIKeyIUNJJBNXESGQIK-UHFFFAOYSA-N
XLogP3.43
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.43
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-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide (CID 1445654) is N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide is Cc1cc(C)c(N(CC(=O)NCc2ccccc2)C(=O)c2csnn2)c(C)c1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide?
The InChIKey is IUNJJBNXESGQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-9-15(2)20(16(3)10-14)25(21(27)18-13-28-24-23-18)12-19(26)22-11-17-7-5-4-6-8-17/h4-10,13H,11-12H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide?
N-[2-(benzylamino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.43, 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-(2,4,6-trimethylphenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 1445654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).