N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide

C24H29FN4O3S — CID 144849883

IUPACN'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide
SMILESO=C(NN(O)SN1CCC1)c1cc(C2CC2)c(OC2CCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C24H29FN4O3S/c25-22-14-23(32-19-9-12-27(16-19)15-17-5-2-1-3-6-17)20(18-7-8-18)13-21(22)24(30)26-29(31)33-28-10-4-11-28/h1-3,5-6,13-14,18-19,31H,4,7-12,15-16H2,(H,26,30)
InChIKeyWTSBRLDLMDTPES-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.96
Rot. Bonds9

About N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide

N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide (PubChem CID 144849883) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide
PubChem CID144849883
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC NameN'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide
SMILESO=C(NN(O)SN1CCC1)c1cc(C2CC2)c(OC2CCN(Cc3ccccc3)C2)cc1F
InChIInChI=1S/C24H29FN4O3S/c25-22-14-23(32-19-9-12-27(16-19)15-17-5-2-1-3-6-17)20(18-7-8-18)13-21(22)24(30)26-29(31)33-28-10-4-11-28/h1-3,5-6,13-14,18-19,31H,4,7-12,15-16H2,(H,26,30)
InChIKeyWTSBRLDLMDTPES-UHFFFAOYSA-N
XLogP3.96
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849866
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 144849852
4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118110591
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 118111393
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 118111223
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875

Frequently Asked Questions

What is the IUPAC name of N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide?
The IUPAC name of N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide (CID 144849883) is N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide.
What is the SMILES notation for N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide?
The canonical SMILES for N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide is O=C(NN(O)SN1CCC1)c1cc(C2CC2)c(OC2CCN(Cc3ccccc3)C2)cc1F.
What is the InChIKey of N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide?
The InChIKey is WTSBRLDLMDTPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c25-22-14-23(32-19-9-12-27(16-19)15-17-5-2-1-3-6-17)20(18-7-8-18)13-21(22)24(30)26-29(31)33-28-10-4-11-28/h1-3,5-6,13-14,18-19,31H,4,7-12,15-16H2,(H,26,30).
What are the key properties of N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide?
N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide has a molecular weight of 472.59 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(azetidin-1-ylsulfanyl)-4-(1-benzylpyrrolidin-3-yl)oxy-5-cyclopropyl-2-fluoro-N'-hydroxybenzohydrazide is sourced from PubChem (CID 144849883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).