4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide

C17H25N3O5S — CID 72923693

IUPAC4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide
SMILESCOCCNC(=O)c1ccc(NC(=O)NCC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C17H25N3O5S/c1-12-9-14(16(21)18-6-7-25-2)3-4-15(12)20-17(22)19-10-13-5-8-26(23,24)11-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,18,21)(H2,19,20,22)
InChIKeyJADBKAWWUQDMLU-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.93
Rot. Bonds7

About 4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide

4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide (PubChem CID 72923693) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide
PubChem CID72923693
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide
SMILESCOCCNC(=O)c1ccc(NC(=O)NCC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C17H25N3O5S/c1-12-9-14(16(21)18-6-7-25-2)3-4-15(12)20-17(22)19-10-13-5-8-26(23,24)11-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,18,21)(H2,19,20,22)
InChIKeyJADBKAWWUQDMLU-UHFFFAOYSA-N
XLogP0.93
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607620
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031961
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 115578358
1-(2,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 5054028
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-(4-hydroxy-2-methylphenyl)-3-(2-methoxyethyl)urea
CID 108890504
4-(difluoromethoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,5-dimethylbenzamide
CID 95616061
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-methylphenoxy)phenyl]urea
CID 72887475
5-[[(3S)-1,1-dioxothiolan-3-yl]methylcarbamoylamino]-2-methoxy-N-methylbenzamide
CID 97436715

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide (CID 72923693) is 4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide is COCCNC(=O)c1ccc(NC(=O)NCC2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide?
The InChIKey is JADBKAWWUQDMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-12-9-14(16(21)18-6-7-25-2)3-4-15(12)20-17(22)19-10-13-5-8-26(23,24)11-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,18,21)(H2,19,20,22).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide?
4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide has a molecular weight of 383.47 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide is sourced from PubChem (CID 72923693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).