N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide

C22H23FN4O3S — CID 25410818

IUPACN-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
SMILESCOc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN4O3S/c1-22(2,3)24-20(28)19(14-8-10-15(23)11-9-14)27(21(29)18-13-31-26-25-18)16-6-5-7-17(12-16)30-4/h5-13,19H,1-4H3,(H,24,28)/t19-/m1/s1
InChIKeyQXSHVXIVICZJAP-LJQANCHMSA-N
MW442.52 g/mol
LogP3.99
Rot. Bonds6

About N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide

N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide (PubChem CID 25410818) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
PubChem CID25410818
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC NameN-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
SMILESCOc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN4O3S/c1-22(2,3)24-20(28)19(14-8-10-15(23)11-9-14)27(21(29)18-13-31-26-25-18)16-6-5-7-17(12-16)30-4/h5-13,19H,1-4H3,(H,24,28)/t19-/m1/s1
InChIKeyQXSHVXIVICZJAP-LJQANCHMSA-N
XLogP3.99
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
CID 25410805
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3219149
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 3219164
N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3221759
N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 25410234
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3219226
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404334
N-[(1R)-2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7434827
N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide
CID 7404512
N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3221828
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3798285
N-[2-(tert-butylamino)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
CID 43814259

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide (CID 25410818) is N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide is COc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)c1.
What is the InChIKey of N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide?
The InChIKey is QXSHVXIVICZJAP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-22(2,3)24-20(28)19(14-8-10-15(23)11-9-14)27(21(29)18-13-31-26-25-18)16-6-5-7-17(12-16)30-4/h5-13,19H,1-4H3,(H,24,28)/t19-/m1/s1.
What are the key properties of N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide?
N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 25410818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).