N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide

C20H27ClN4O2S — CID 3219337

IUPACN-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
SMILESCC(C)CCN(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN4O2S/c1-13(2)10-11-25(19(27)16-12-28-24-23-16)17(18(26)22-20(3,4)5)14-6-8-15(21)9-7-14/h6-9,12-13,17H,10-11H2,1-5H3,(H,22,26)
InChIKeyDYJPIDXMMPWOQB-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.34
Rot. Bonds7

About N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide

N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide (PubChem CID 3219337) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
PubChem CID3219337
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC NameN-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
SMILESCC(C)CCN(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN4O2S/c1-13(2)10-11-25(19(27)16-12-28-24-23-16)17(18(26)22-20(3,4)5)14-6-8-15(21)9-7-14/h6-9,12-13,17H,10-11H2,1-5H3,(H,22,26)
InChIKeyDYJPIDXMMPWOQB-UHFFFAOYSA-N
XLogP4.34
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
CID 3219338
N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide
CID 7404512
N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
CID 25410118
N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 25410234
N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
CID 3222172
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide
CID 3219383
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3219226
N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide
CID 3222319
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404334
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7404559
N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide
CID 25411302
N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-phenylethyl)thiadiazole-4-carboxamide
CID 7434961

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide (CID 3219337) is N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide is CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
The InChIKey is DYJPIDXMMPWOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-13(2)10-11-25(19(27)16-12-28-24-23-16)17(18(26)22-20(3,4)5)14-6-8-15(21)9-7-14/h6-9,12-13,17H,10-11H2,1-5H3,(H,22,26).
What are the key properties of N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide has a molecular weight of 422.98 g/mol, XLogP of 4.34, 7 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-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 3219337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).