N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C25H26ClN3O5 — CID 24537804

IUPACN-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)NNC(=O)[C@@H](NC(=O)c3ccco3)C(C)C)cc2)ccc1Cl
InChIInChI=1S/C25H26ClN3O5/c1-15(2)22(27-24(31)21-5-4-12-33-21)25(32)29-28-23(30)18-8-6-17(7-9-18)14-34-19-10-11-20(26)16(3)13-19/h4-13,15,22H,14H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)/t22-/m0/s1
InChIKeyCSNVUCFKUYWFEM-QFIPXVFZSA-N
MW483.95 g/mol
LogP4.04
Rot. Bonds8

About N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 24537804) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID24537804
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC NameN-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)NNC(=O)[C@@H](NC(=O)c3ccco3)C(C)C)cc2)ccc1Cl
InChIInChI=1S/C25H26ClN3O5/c1-15(2)22(27-24(31)21-5-4-12-33-21)25(32)29-28-23(30)18-8-6-17(7-9-18)14-34-19-10-11-20(26)16(3)13-19/h4-13,15,22H,14H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)/t22-/m0/s1
InChIKeyCSNVUCFKUYWFEM-QFIPXVFZSA-N
XLogP4.04
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 9365986
N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 24658052
N-[(2S)-1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9160701
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]pyridine-2-carbohydrazide
CID 24537801
4-tert-butyl-N-[(2S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9366689
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024
N-[(2S)-1-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9278474
N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9159876
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
CID 8626240
N-[(2S,3S)-1-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24538954
N-[3-[[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31322107
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea
CID 8626251

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 24537804) is N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)NNC(=O)[C@@H](NC(=O)c3ccco3)C(C)C)cc2)ccc1Cl.
What is the InChIKey of N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is CSNVUCFKUYWFEM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-15(2)22(27-24(31)21-5-4-12-33-21)25(32)29-28-23(30)18-8-6-17(7-9-18)14-34-19-10-11-20(26)16(3)13-19/h4-13,15,22H,14H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 483.95 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 24537804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).