4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one

C17H23N3O3S — CID 171647067

IUPAC4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one
SMILESCOc1ccc(CN2CCC(SC3NC(=O)NCC3C)C2=O)cc1
InChIInChI=1S/C17H23N3O3S/c1-11-9-18-17(22)19-15(11)24-14-7-8-20(16(14)21)10-12-3-5-13(23-2)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3,(H2,18,19,22)
InChIKeySQVXKTKTJFJDLW-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.80
Rot. Bonds5

About 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one

4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one (PubChem CID 171647067) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one
PubChem CID171647067
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one
SMILESCOc1ccc(CN2CCC(SC3NC(=O)NCC3C)C2=O)cc1
InChIInChI=1S/C17H23N3O3S/c1-11-9-18-17(22)19-15(11)24-14-7-8-20(16(14)21)10-12-3-5-13(23-2)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3,(H2,18,19,22)
InChIKeySQVXKTKTJFJDLW-UHFFFAOYSA-N
XLogP1.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(5-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetamide
CID 171646939
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
3-diethoxyphosphoryl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 87324494
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
CID 13332723
3-(1-cyclopropylethylamino)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 119145641
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
2-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]acetamide;hydrochloride
CID 119328833
1-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217160
(2R)-2-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanamide
CID 119328850
N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide
CID 87870078
1-[(3-chloro-4-methylphenyl)methyl]-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217166

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one (CID 171647067) is 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one is COc1ccc(CN2CCC(SC3NC(=O)NCC3C)C2=O)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one?
The InChIKey is SQVXKTKTJFJDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11-9-18-17(22)19-15(11)24-14-7-8-20(16(14)21)10-12-3-5-13(23-2)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3,(H2,18,19,22).
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one?
4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one has a molecular weight of 349.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 171647067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).