N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide

C18H28N4O3S3 — CID 142892088

IUPACN-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide
SMILESCc1cc(N2CCC(N(S)S(O)=S)C2=O)ccc1N(C)C(=O)CN(C)C(C)C
InChIInChI=1S/C18H28N4O3S3/c1-12(2)19(4)11-17(23)20(5)15-7-6-14(10-13(15)3)21-9-8-16(18(21)24)22(26)28(25)27/h6-7,10,12,16,26H,8-9,11H2,1-5H3,(H,25,27)
InChIKeyRKLWGNZPMABGTC-UHFFFAOYSA-N
MW444.65 g/mol
LogP2.02
Rot. Bonds7

About N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide

N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide (PubChem CID 142892088) has the molecular formula C18H28N4O3S3 and a molecular weight of 444.65 g/mol. Its IUPAC name is N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide
PubChem CID142892088
Molecular FormulaC18H28N4O3S3
Molecular Weight444.65 g/mol
Exact Mass444.13
IUPAC NameN-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide
SMILESCc1cc(N2CCC(N(S)S(O)=S)C2=O)ccc1N(C)C(=O)CN(C)C(C)C
InChIInChI=1S/C18H28N4O3S3/c1-12(2)19(4)11-17(23)20(5)15-7-6-14(10-13(15)3)21-9-8-16(18(21)24)22(26)28(25)27/h6-7,10,12,16,26H,8-9,11H2,1-5H3,(H,25,27)
InChIKeyRKLWGNZPMABGTC-UHFFFAOYSA-N
XLogP2.02
TPSA67.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
CID 142891955
1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine
CID 142892017
4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine
CID 142892139
3-amino-N-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)propanamide
CID 119319400
1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 86946017
4-amino-N-ethyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)pentanamide;hydrochloride
CID 120562641
(2R)-2-amino-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]-N-methylpropanamide;hydrochloride
CID 119341756
(3R)-N-(cyclopropylmethyl)-1-(3,4-dimethylphenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 95049411
3-amino-N-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)propanamide;hydrochloride
CID 119319399
N-methyl-2-(methylamino)-N-(2-oxo-1-phenylpyrrolidin-3-yl)acetamide
CID 119776453
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]acetamide
CID 124777042
1-[3-(dimethylamino)-4-methylphenyl]-3-(methylamino)pyrrolidin-2-one
CID 115378411

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide?
The IUPAC name of N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide (CID 142892088) is N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide.
What is the SMILES notation for N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide?
The canonical SMILES for N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide is Cc1cc(N2CCC(N(S)S(O)=S)C2=O)ccc1N(C)C(=O)CN(C)C(C)C.
What is the InChIKey of N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide?
The InChIKey is RKLWGNZPMABGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S3/c1-12(2)19(4)11-17(23)20(5)15-7-6-14(10-13(15)3)21-9-8-16(18(21)24)22(26)28(25)27/h6-7,10,12,16,26H,8-9,11H2,1-5H3,(H,25,27).
What are the key properties of N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide?
N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide has a molecular weight of 444.65 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide is sourced from PubChem (CID 142892088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).