N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H31N3O2S — CID 43006053

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)NCCN(C(C)C)C(C)C)CC2=O)c1
InChIInChI=1S/C20H31N3O2S/c1-14(2)22(15(3)4)10-9-21-20(25)16-11-19(24)23(13-16)17-7-6-8-18(12-17)26-5/h6-8,12,14-16H,9-11,13H2,1-5H3,(H,21,25)
InChIKeyWTGUUOKKJKVPNN-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.00
Rot. Bonds8

About N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 43006053) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID43006053
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)NCCN(C(C)C)C(C)C)CC2=O)c1
InChIInChI=1S/C20H31N3O2S/c1-14(2)22(15(3)4)10-9-21-20(25)16-11-19(24)23(13-16)17-7-6-8-18(12-17)26-5/h6-8,12,14-16H,9-11,13H2,1-5H3,(H,21,25)
InChIKeyWTGUUOKKJKVPNN-UHFFFAOYSA-N
XLogP3.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18107857
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8603342
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8576836
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41369270
(3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41169772
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502343
(3R)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502342
(3R)-1-(3-acetamidophenyl)-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727068
(3S)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 100904838

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 43006053) is N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2CC(C(=O)NCCN(C(C)C)C(C)C)CC2=O)c1.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WTGUUOKKJKVPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-14(2)22(15(3)4)10-9-21-20(25)16-11-19(24)23(13-16)17-7-6-8-18(12-17)26-5/h6-8,12,14-16H,9-11,13H2,1-5H3,(H,21,25).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 377.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43006053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).