(1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide

C17H16F2N2O2S — CID 72950687

IUPAC(1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide
SMILESCc1c(F)cccc1[C@@H]1[C@@H](c2cnc(C3CC3)s2)[C@]1(F)C(=O)NO
InChIInChI=1S/C17H16F2N2O2S/c1-8-10(3-2-4-11(8)18)13-14(17(13,19)16(22)21-23)12-7-20-15(24-12)9-5-6-9/h2-4,7,9,13-14,23H,5-6H2,1H3,(H,21,22)/t13-,14-,17+/m1/s1
InChIKeyFUKJNYUCKJTYPZ-CPUCHLNUSA-N
MW350.39 g/mol
LogP3.56
Rot. Bonds4

About (1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide

(1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide (PubChem CID 72950687) has the molecular formula C17H16F2N2O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is (1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide
PubChem CID72950687
Molecular FormulaC17H16F2N2O2S
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name(1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide
SMILESCc1c(F)cccc1[C@@H]1[C@@H](c2cnc(C3CC3)s2)[C@]1(F)C(=O)NO
InChIInChI=1S/C17H16F2N2O2S/c1-8-10(3-2-4-11(8)18)13-14(17(13,19)16(22)21-23)12-7-20-15(24-12)9-5-6-9/h2-4,7,9,13-14,23H,5-6H2,1H3,(H,21,22)/t13-,14-,17+/m1/s1
InChIKeyFUKJNYUCKJTYPZ-CPUCHLNUSA-N
XLogP3.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S)-N-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-3-phenylcyclopropane-1-carboxamide
CID 60148861
(1R,2R,3S)-N-hydroxy-2-(5-methyl-1,3-thiazol-2-yl)-3-phenylcyclopropane-1-carboxamide
CID 76321254
2-(2-fluorophenyl)-N-hydroxy-2-[4-(1,3-thiazol-5-yl)phenyl]acetamide
CID 155535427
US9505736, (1S,2R,3S)-1-Fluoro-2-(2-(4-fluorophenyl)thiazol-5-yl)-N-hydroxy-3-phenylcyclopropanecarboxamide
CID 72950691
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(2-methylphenyl)-1,3-thiazole-2-carboxamide
CID 172463295
5-(4-fluorophenyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,3-thiazole-2-carboxamide
CID 172468901
2-Fluoro-2-phenyl-2-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 17942840
(2S)-2-fluoro-2-phenyl-2-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 69692962
(1S,2S,3R)-1-fluoro-2-(3-fluoro-2-methylphenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-hydroxycyclopropane-1-carboxamide
CID 72950690
(1S,2R,3S)-1-fluoro-2-[2-(5-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-N-hydroxy-3-(2-methylphenyl)cyclopropane-1-carboxamide
CID 72950862
5-(4-fluorophenyl)-N-hydroxy-4-phenyl-2-(1,3-thiazol-2-yl)hexanamide
CID 87650795
4-(4-fluorophenyl)-N-hydroxy-5-phenyl-2-(1,3-thiazol-2-yl)hexanamide
CID 87650985

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide?
The IUPAC name of (1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide (CID 72950687) is (1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide?
The canonical SMILES for (1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide is Cc1c(F)cccc1[C@@H]1[C@@H](c2cnc(C3CC3)s2)[C@]1(F)C(=O)NO.
What is the InChIKey of (1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide?
The InChIKey is FUKJNYUCKJTYPZ-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H16F2N2O2S/c1-8-10(3-2-4-11(8)18)13-14(17(13,19)16(22)21-23)12-7-20-15(24-12)9-5-6-9/h2-4,7,9,13-14,23H,5-6H2,1H3,(H,21,22)/t13-,14-,17+/m1/s1.
What are the key properties of (1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide?
(1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide has a molecular weight of 350.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-(3-fluoro-2-methylphenyl)-N-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 72950687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).