N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C24H31N3O3S — CID 55328422

IUPACN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCOc1ccc(C(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)N(C)C)cc1
InChIInChI=1S/C24H31N3O3S/c1-26(2)21(18-10-12-19(30-3)13-11-18)16-25-24(29)20-8-4-5-9-22(20)31-17-23(28)27-14-6-7-15-27/h4-5,8-13,21H,6-7,14-17H2,1-3H3,(H,25,29)
InChIKeyBUKFRHFIFLFSOR-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.44
Rot. Bonds9

About N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 55328422) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID55328422
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCOc1ccc(C(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)N(C)C)cc1
InChIInChI=1S/C24H31N3O3S/c1-26(2)21(18-10-12-19(30-3)13-11-18)16-25-24(29)20-8-4-5-9-22(20)31-17-23(28)27-14-6-7-15-27/h4-5,8-13,21H,6-7,14-17H2,1-3H3,(H,25,29)
InChIKeyBUKFRHFIFLFSOR-UHFFFAOYSA-N
XLogP3.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 55331292
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-hydroxybenzamide
CID 3951994
N-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 47100068
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 39990130
2,3-dichloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]benzamide
CID 4882899
2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7199870
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-hydroxynaphthalene-2-carboxamide
CID 2121688
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 42990126
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-pentylbenzamide
CID 112759734
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 2574368
N-[2-(ethylamino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 119507987
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 24982501

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 55328422) is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is COc1ccc(C(CNC(=O)c2ccccc2SCC(=O)N2CCCC2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is BUKFRHFIFLFSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-26(2)21(18-10-12-19(30-3)13-11-18)16-25-24(29)20-8-4-5-9-22(20)31-17-23(28)27-14-6-7-15-27/h4-5,8-13,21H,6-7,14-17H2,1-3H3,(H,25,29).
What are the key properties of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 441.60 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 55328422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).