N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide

C22H23ClN4O2S — CID 25410118

IUPACN-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
SMILESCc1ccccc1N(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-14-7-5-6-8-18(14)27(21(29)17-13-30-26-25-17)19(20(28)24-22(2,3)4)15-9-11-16(23)12-10-15/h5-13,19H,1-4H3,(H,24,28)/t19-/m0/s1
InChIKeyZQUUGDPMZGHURD-IBGZPJMESA-N
MW442.97 g/mol
LogP4.80
Rot. Bonds5

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

N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide (PubChem CID 25410118) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
PubChem CID25410118
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC NameN-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
SMILESCc1ccccc1N(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-14-7-5-6-8-18(14)27(21(29)17-13-30-26-25-17)19(20(28)24-22(2,3)4)15-9-11-16(23)12-10-15/h5-13,19H,1-4H3,(H,24,28)/t19-/m0/s1
InChIKeyZQUUGDPMZGHURD-IBGZPJMESA-N
XLogP4.80
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 25410234
N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide
CID 43815598
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-fluorophenyl)thiadiazole-4-carboxamide
CID 3221993
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 3219164
N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
CID 7219523
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404334
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
CID 7404338
N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
CID 3219337
N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
CID 7434893
N-[(1R)-2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7434827
N-[(1R)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)thiadiazole-4-carboxamide
CID 25410449

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide (CID 25410118) is N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide is Cc1ccccc1N(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide?
The InChIKey is ZQUUGDPMZGHURD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-14-7-5-6-8-18(14)27(21(29)17-13-30-26-25-17)19(20(28)24-22(2,3)4)15-9-11-16(23)12-10-15/h5-13,19H,1-4H3,(H,24,28)/t19-/m0/s1.
What are the key properties of N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide?
N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide has a molecular weight of 442.97 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 25410118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).