N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide

C16H22N2O5S — CID 8939011

IUPACN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide
SMILESCc1ccccc1OCCC(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c1-12-4-2-3-5-14(12)23-8-6-15(19)17-18-16(20)10-13-7-9-24(21,22)11-13/h2-5,13H,6-11H2,1H3,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKeyQKQJUHDTUBNPEG-ZDUSSCGKSA-N
MW354.43 g/mol
LogP0.74
Rot. Bonds6

About N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide

N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide (PubChem CID 8939011) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide.

Molecular Properties

Compound NameN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide
PubChem CID8939011
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide
SMILESCc1ccccc1OCCC(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c1-12-4-2-3-5-14(12)23-8-6-15(19)17-18-16(20)10-13-7-9-24(21,22)11-13/h2-5,13H,6-11H2,1H3,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKeyQKQJUHDTUBNPEG-ZDUSSCGKSA-N
XLogP0.74
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.74
H-Bond Donors ≤ 52
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'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide
CID 71898156
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 127115901
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-ethoxyphenyl)acetamide
CID 7222858
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 27123734
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 60507065
N-methyl-3-(2-methylphenoxy)propanamide
CID 60637088

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide?
The IUPAC name of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide (CID 8939011) is N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide.
What is the SMILES notation for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide?
The canonical SMILES for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide is Cc1ccccc1OCCC(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide?
The InChIKey is QKQJUHDTUBNPEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-12-4-2-3-5-14(12)23-8-6-15(19)17-18-16(20)10-13-7-9-24(21,22)11-13/h2-5,13H,6-11H2,1H3,(H,17,19)(H,18,20)/t13-/m0/s1.
What are the key properties of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide?
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide has a molecular weight of 354.43 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide is sourced from PubChem (CID 8939011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).