N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide

C24H26N4O2S — CID 20624305

IUPACN'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide
SMILESCSCCC(C=O)NNC(=O)c1ccc(CNc2ccccn2)cc1-c1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-31-14-12-20(17-29)27-28-24(30)21-11-10-18(16-26-23-9-5-6-13-25-23)15-22(21)19-7-3-2-4-8-19/h2-11,13,15,17,20,27H,12,14,16H2,1H3,(H,25,26)(H,28,30)
InChIKeyONQNRMYKJJSQKV-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.92
Rot. Bonds11

About N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide

N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide (PubChem CID 20624305) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide
PubChem CID20624305
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide
SMILESCSCCC(C=O)NNC(=O)c1ccc(CNc2ccccn2)cc1-c1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-31-14-12-20(17-29)27-28-24(30)21-11-10-18(16-26-23-9-5-6-13-25-23)15-22(21)19-7-3-2-4-8-19/h2-11,13,15,17,20,27H,12,14,16H2,1H3,(H,25,26)(H,28,30)
InChIKeyONQNRMYKJJSQKV-UHFFFAOYSA-N
XLogP3.92
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
N'-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-ylmethylsulfanyl)benzohydrazide
CID 59926878
S-[4-[[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]carbamoyl]-3-phenylphenyl] N-(thiophen-2-ylmethyl)carbamothioate
CID 59926820
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
CID 23436556
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide
CID 20624298
methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate
CID 58657334
3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10280769

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide?
The IUPAC name of N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide (CID 20624305) is N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide.
What is the SMILES notation for N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide?
The canonical SMILES for N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide is CSCCC(C=O)NNC(=O)c1ccc(CNc2ccccn2)cc1-c1ccccc1.
What is the InChIKey of N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide?
The InChIKey is ONQNRMYKJJSQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-31-14-12-20(17-29)27-28-24(30)21-11-10-18(16-26-23-9-5-6-13-25-23)15-22(21)19-7-3-2-4-8-19/h2-11,13,15,17,20,27H,12,14,16H2,1H3,(H,25,26)(H,28,30).
What are the key properties of N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide?
N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide has a molecular weight of 434.57 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide is sourced from PubChem (CID 20624305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).