N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide

C20H21FN4O3S — CID 7219523

IUPACN-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
SMILESCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2F)o1
InChIInChI=1S/C20H21FN4O3S/c1-12-9-10-16(28-12)17(18(26)22-20(2,3)4)25(15-8-6-5-7-13(15)21)19(27)14-11-29-24-23-14/h5-11,17H,1-4H3,(H,22,26)/t17-/m0/s1
InChIKeyPMLJEYCUFYLZJD-KRWDZBQOSA-N
MW416.48 g/mol
LogP3.88
Rot. Bonds5

About N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide

N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide (PubChem CID 7219523) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
PubChem CID7219523
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC NameN-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
SMILESCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2F)o1
InChIInChI=1S/C20H21FN4O3S/c1-12-9-10-16(28-12)17(18(26)22-20(2,3)4)25(15-8-6-5-7-13(15)21)19(27)14-11-29-24-23-14/h5-11,17H,1-4H3,(H,22,26)/t17-/m0/s1
InChIKeyPMLJEYCUFYLZJD-KRWDZBQOSA-N
XLogP3.88
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
CID 3221993
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-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)thiadiazole-4-carboxamide
CID 25410449
N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide
CID 43815598
N-[(1R)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 7404366
N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
CID 25410118
N-(2-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-pyridin-2-ylethyl]thiadiazole-4-carboxamide
CID 3221991
N-(2-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]thiadiazole-4-carboxamide
CID 3221983
N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-naphthalen-1-ylthiadiazole-4-carboxamide
CID 3222070
N-[(1R)-2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)thiadiazole-4-carboxamide
CID 1452161
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 3219164
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3798285

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide (CID 7219523) is N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide is Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2F)o1.
What is the InChIKey of N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide?
The InChIKey is PMLJEYCUFYLZJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-12-9-10-16(28-12)17(18(26)22-20(2,3)4)25(15-8-6-5-7-13(15)21)19(27)14-11-29-24-23-14/h5-11,17H,1-4H3,(H,22,26)/t17-/m0/s1.
What are the key properties of N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide?
N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 7219523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).