N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide

C21H21FN4O2S — CID 3222305

IUPACN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide
SMILESCc1cccc(CCN(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1
InChIInChI=1S/C21H21FN4O2S/c1-15-3-2-4-16(11-15)9-10-26(21(28)19-14-29-25-24-19)13-20(27)23-12-17-5-7-18(22)8-6-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,27)
InChIKeyUQOVPIYFIKTHDG-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.99
Rot. Bonds8

About N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide

N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide (PubChem CID 3222305) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide
PubChem CID3222305
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide
SMILESCc1cccc(CCN(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1
InChIInChI=1S/C21H21FN4O2S/c1-15-3-2-4-16(11-15)9-10-26(21(28)19-14-29-25-24-19)13-20(27)23-12-17-5-7-18(22)8-6-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,27)
InChIKeyUQOVPIYFIKTHDG-UHFFFAOYSA-N
XLogP2.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1,2,3]Thiadiazole-4-carboxylic acid (tert-butylcarbamoyl-p-tolyl-methyl)-cyclopropyl-amide
CID 3219449
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(2-fluoro-phenyl)-methyl]-cyclopropyl-amide
CID 3222363
[1,2,3]Thiadiazole-4-carboxylic acid (benzylcarbamoyl-methyl)-(2-chloro-benzyl)-amide
CID 1445672
N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1452284
N-(4-ethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1452372
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide
CID 1452399
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-phenyl-amide
CID 3219165
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
CID 3219191
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-(3-methyl-butyl)-amide
CID 3219341
N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(2-phenylphenyl)thiadiazole-4-carboxamide
CID 3222136
[1,2,3]Thiadiazole-4-carboxylic acid benzyl-[cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-amide
CID 3222171
N-[2-(cyclohexylamino)-2-oxoethyl]-N-[2-(2-methylphenyl)ethyl]thiadiazole-4-carboxamide
CID 3222295

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide (CID 3222305) is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide is Cc1cccc(CCN(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide?
The InChIKey is UQOVPIYFIKTHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-15-3-2-4-16(11-15)9-10-26(21(28)19-14-29-25-24-19)13-20(27)23-12-17-5-7-18(22)8-6-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,27).
What are the key properties of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide?
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-[2-(3-methylphenyl)ethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3222305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).