N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide

C24H31N5O2S — CID 163944992

IUPACN-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide
SMILESCSCCC(NC(=O)c1ccc(COc2cccnc2)cc1C1=CCCC=C1)C(N)NN
InChIInChI=1S/C24H31N5O2S/c1-32-13-11-22(23(25)29-26)28-24(30)20-10-9-17(16-31-19-8-5-12-27-15-19)14-21(20)18-6-3-2-4-7-18/h3,5-10,12,14-15,22-23,29H,2,4,11,13,16,25-26H2,1H3,(H,28,30)
InChIKeyRUHWJJGDXJEOLC-UHFFFAOYSA-N
MW453.61 g/mol
LogP2.99
Rot. Bonds11

About N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide

N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide (PubChem CID 163944992) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide
PubChem CID163944992
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC NameN-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide
SMILESCSCCC(NC(=O)c1ccc(COc2cccnc2)cc1C1=CCCC=C1)C(N)NN
InChIInChI=1S/C24H31N5O2S/c1-32-13-11-22(23(25)29-26)28-24(30)20-10-9-17(16-31-19-8-5-12-27-15-19)14-21(20)18-6-3-2-4-7-18/h3,5-10,12,14-15,22-23,29H,2,4,11,13,16,25-26H2,1H3,(H,28,30)
InChIKeyRUHWJJGDXJEOLC-UHFFFAOYSA-N
XLogP2.99
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[2-cyclohexa-1,5-dien-1-yl-4-(pyridin-1-ium-3-yloxymethyl)benzoyl]amino]-1-hydrazinyl-4-methylsulfanylbutyl]azanium
CID 163944991
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70151510
N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide
CID 20624298
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
CID 59926965
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
CID 20623816
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
2-iodo-4-(pyridin-3-yloxymethyl)benzoic acid
CID 23436563
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 81405060
methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
CID 10810240

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide?
The IUPAC name of N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide (CID 163944992) is N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide.
What is the SMILES notation for N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide?
The canonical SMILES for N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide is CSCCC(NC(=O)c1ccc(COc2cccnc2)cc1C1=CCCC=C1)C(N)NN.
What is the InChIKey of N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide?
The InChIKey is RUHWJJGDXJEOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-32-13-11-22(23(25)29-26)28-24(30)20-10-9-17(16-31-19-8-5-12-27-15-19)14-21(20)18-6-3-2-4-7-18/h3,5-10,12,14-15,22-23,29H,2,4,11,13,16,25-26H2,1H3,(H,28,30).
What are the key properties of N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide?
N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide has a molecular weight of 453.61 g/mol, XLogP of 2.99, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydrazinyl-4-methylsulfanylbutan-2-yl)-2-cyclohexa-1,5-dien-1-yl-4-(pyridin-3-yloxymethyl)benzamide is sourced from PubChem (CID 163944992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).