N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide

C20H24ClFN4O2S — CID 3222439

IUPACN-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)C(c1c(F)cccc1Cl)N(C(=O)c1csnn1)C1CCCC1
InChIInChI=1S/C20H24ClFN4O2S/c1-20(2,3)23-18(27)17(16-13(21)9-6-10-14(16)22)26(12-7-4-5-8-12)19(28)15-11-29-25-24-15/h6,9-12,17H,4-5,7-8H2,1-3H3,(H,23,27)
InChIKeyJUSGYKSQMONTKE-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.37
Rot. Bonds5

About N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide

N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide (PubChem CID 3222439) has the molecular formula C20H24ClFN4O2S and a molecular weight of 438.96 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
PubChem CID3222439
Molecular FormulaC20H24ClFN4O2S
Molecular Weight438.96 g/mol
Exact Mass438.13
IUPAC NameN-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)C(c1c(F)cccc1Cl)N(C(=O)c1csnn1)C1CCCC1
InChIInChI=1S/C20H24ClFN4O2S/c1-20(2,3)23-18(27)17(16-13(21)9-6-10-14(16)22)26(12-7-4-5-8-12)19(28)15-11-29-25-24-15/h6,9-12,17H,4-5,7-8H2,1-3H3,(H,23,27)
InChIKeyJUSGYKSQMONTKE-UHFFFAOYSA-N
XLogP4.37
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide (CID 3222439) is N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide is CC(C)(C)NC(=O)C(c1c(F)cccc1Cl)N(C(=O)c1csnn1)C1CCCC1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
The InChIKey is JUSGYKSQMONTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O2S/c1-20(2,3)23-18(27)17(16-13(21)9-6-10-14(16)22)26(12-7-4-5-8-12)19(28)15-11-29-25-24-15/h6,9-12,17H,4-5,7-8H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide is sourced from PubChem (CID 3222439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).