N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H30N2O5S — CID 55507791

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN(C(=O)C1CC(=O)N(c2cc(C)ccc2OC)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O5S/c1-4-5-9-22(17-8-10-29(26,27)14-17)21(25)16-12-20(24)23(13-16)18-11-15(2)6-7-19(18)28-3/h6-7,11,16-17H,4-5,8-10,12-14H2,1-3H3
InChIKeyPZQBGBGXBCTGSP-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.17
Rot. Bonds7

About N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55507791) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55507791
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN(C(=O)C1CC(=O)N(c2cc(C)ccc2OC)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O5S/c1-4-5-9-22(17-8-10-29(26,27)14-17)21(25)16-12-20(24)23(13-16)18-11-15(2)6-7-19(18)28-3/h6-7,11,16-17H,4-5,8-10,12-14H2,1-3H3
InChIKeyPZQBGBGXBCTGSP-UHFFFAOYSA-N
XLogP2.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113186047
1-(2-methoxy-5-methylphenyl)-5-oxo-N,N-di(propan-2-yl)pyrrolidine-3-carboxamide
CID 56530400
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22108588
N-[2-(2-methoxyanilino)-2-oxoethyl]-1-(2-methoxy-5-methylphenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 55330592
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95248653
1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113182011
1-(2-methoxy-5-methylphenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55641877
(3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-ethylphenyl)-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 25440303
1-(2-methoxy-5-methylphenyl)-N-(3-methoxy-2-pyridinyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 71910619
1-(2-methoxyphenyl)-5-oxo-N-propyl-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 119532928
(3R)-1-(2-methoxy-5-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9455442
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenyl)acetamide
CID 60591859

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 55507791) is N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide is CCCCN(C(=O)C1CC(=O)N(c2cc(C)ccc2OC)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PZQBGBGXBCTGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-4-5-9-22(17-8-10-29(26,27)14-17)21(25)16-12-20(24)23(13-16)18-11-15(2)6-7-19(18)28-3/h6-7,11,16-17H,4-5,8-10,12-14H2,1-3H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55507791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).