2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide

C16H22N2O5S — CID 113164980

IUPAC2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(C(C)=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O5S/c1-12(19)18(14-7-8-24(21,22)11-14)10-16(20)17-9-13-3-5-15(23-2)6-4-13/h3-6,14H,7-11H2,1-2H3,(H,17,20)
InChIKeyCYRXKJHHWFCPKD-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.35
Rot. Bonds6

About 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 113164980) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID113164980
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(C(C)=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O5S/c1-12(19)18(14-7-8-24(21,22)11-14)10-16(20)17-9-13-3-5-15(23-2)6-4-13/h3-6,14H,7-11H2,1-2H3,(H,17,20)
InChIKeyCYRXKJHHWFCPKD-UHFFFAOYSA-N
XLogP0.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)thiourea
CID 9098090
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9284008
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 113121684
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109120269
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 9231459
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide
CID 113165013
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769817
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884758
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 113164980) is 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN(C(C)=O)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is CYRXKJHHWFCPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-12(19)18(14-7-8-24(21,22)11-14)10-16(20)17-9-13-3-5-15(23-2)6-4-13/h3-6,14H,7-11H2,1-2H3,(H,17,20).
What are the key properties of 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 354.43 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 113164980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).