N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide

C21H29N3O5S — CID 29403518

IUPACN'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CSCc2c(C)noc2C)ccc1OCCC(C)C
InChIInChI=1S/C21H29N3O5S/c1-13(2)8-9-28-18-7-6-16(10-19(18)27-5)21(26)23-22-20(25)12-30-11-17-14(3)24-29-15(17)4/h6-7,10,13H,8-9,11-12H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyRKZPUKLFOGEUDP-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.42
Rot. Bonds10

About N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide

N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide (PubChem CID 29403518) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide.

Molecular Properties

Compound NameN'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide
PubChem CID29403518
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CSCc2c(C)noc2C)ccc1OCCC(C)C
InChIInChI=1S/C21H29N3O5S/c1-13(2)8-9-28-18-7-6-16(10-19(18)27-5)21(26)23-22-20(25)12-30-11-17-14(3)24-29-15(17)4/h6-7,10,13H,8-9,11-12H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyRKZPUKLFOGEUDP-UHFFFAOYSA-N
XLogP3.42
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide with MolForge

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Related Compounds

4-butoxy-N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-3-methoxybenzohydrazide
CID 43045495
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N'-(4-methoxybenzoyl)benzohydrazide
CID 2093118
3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 35694034
N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-2H-benzotriazole-5-carbohydrazide
CID 24535877
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-(3-propan-2-yloxypropyl)benzamide
CID 27681684
4-butoxy-N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]-3-methoxybenzohydrazide
CID 35781681
3-methoxy-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 25486360
N'-(5-chloro-2-methoxybenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzohydrazide
CID 2510816
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 87043392
3-methoxy-4-(3-methylbutoxy)-N'-(3-thiophen-2-ylpropanoyl)benzohydrazide
CID 24553723
N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-3-methylthiophene-2-carbohydrazide
CID 30882214
N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]oxolane-2-carbohydrazide
CID 43006948

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide?
The IUPAC name of N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide (CID 29403518) is N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide.
What is the SMILES notation for N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide?
The canonical SMILES for N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide is COc1cc(C(=O)NNC(=O)CSCc2c(C)noc2C)ccc1OCCC(C)C.
What is the InChIKey of N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide?
The InChIKey is RKZPUKLFOGEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-13(2)8-9-28-18-7-6-16(10-19(18)27-5)21(26)23-22-20(25)12-30-11-17-14(3)24-29-15(17)4/h6-7,10,13H,8-9,11-12H2,1-5H3,(H,22,25)(H,23,26).
What are the key properties of N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide?
N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide has a molecular weight of 435.55 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide is sourced from PubChem (CID 29403518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).