1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide

C21H28FN5O4S — CID 22666893

IUPAC1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCCCCC(C(=O)N1CCCC1C(=O)NN1NC=C(c2ccccc2)S1)C(F)C(=O)NO
InChIInChI=1S/C21H28FN5O4S/c1-2-3-10-15(18(22)20(29)25-31)21(30)26-12-7-11-16(26)19(28)24-27-23-13-17(32-27)14-8-5-4-6-9-14/h4-6,8-9,13,15-16,18,23,31H,2-3,7,10-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyIINGBIUFPHNZEZ-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.13
Rot. Bonds9

About 1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide

1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 22666893) has the molecular formula C21H28FN5O4S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID22666893
Molecular FormulaC21H28FN5O4S
Molecular Weight465.55 g/mol
Exact Mass465.18
IUPAC Name1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCCCCC(C(=O)N1CCCC1C(=O)NN1NC=C(c2ccccc2)S1)C(F)C(=O)NO
InChIInChI=1S/C21H28FN5O4S/c1-2-3-10-15(18(22)20(29)25-31)21(30)26-12-7-11-16(26)19(28)24-27-23-13-17(32-27)14-8-5-4-6-9-14/h4-6,8-9,13,15-16,18,23,31H,2-3,7,10-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyIINGBIUFPHNZEZ-UHFFFAOYSA-N
XLogP2.13
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide
CID 23520292
1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 59908571
(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 23520269
N-(4-tert-butylphenyl)-1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 22666996
1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 22666965
1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59908496
(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-pentylpyrrolidine-2-carboxamide
CID 23520297
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 23520290
1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 22666890
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 23520271
N-[(2,4-dimethoxyphenyl)methyl]-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 59908493
2-fluoro-N-hydroxy-3-[2-(1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]heptanamide
CID 23591386

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide (CID 22666893) is 1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide is CCCCC(C(=O)N1CCCC1C(=O)NN1NC=C(c2ccccc2)S1)C(F)C(=O)NO.
What is the InChIKey of 1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is IINGBIUFPHNZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O4S/c1-2-3-10-15(18(22)20(29)25-31)21(30)26-12-7-11-16(26)19(28)24-27-23-13-17(32-27)14-8-5-4-6-9-14/h4-6,8-9,13,15-16,18,23,31H,2-3,7,10-12H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-phenyl-3H-thiadiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 22666893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).