N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide

C20H31N3O3S — CID 26685999

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide
SMILESCCN(C(=O)CN(C)Cc1ccccc1N1CCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O3S/c1-3-23(18-10-13-27(25,26)16-18)20(24)15-21(2)14-17-8-4-5-9-19(17)22-11-6-7-12-22/h4-5,8-9,18H,3,6-7,10-16H2,1-2H3/t18-/m0/s1
InChIKeyASXZMXAIGIYHEN-SFHVURJKSA-N
MW393.55 g/mol
LogP1.75
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide (PubChem CID 26685999) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide
PubChem CID26685999
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide
SMILESCCN(C(=O)CN(C)Cc1ccccc1N1CCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O3S/c1-3-23(18-10-13-27(25,26)16-18)20(24)15-21(2)14-17-8-4-5-9-19(17)22-11-6-7-12-22/h4-5,8-9,18H,3,6-7,10-16H2,1-2H3/t18-/m0/s1
InChIKeyASXZMXAIGIYHEN-SFHVURJKSA-N
XLogP1.75
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26011510
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CID 26009338
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55409833
N-cyclopropyl-2-[methyl-[2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]acetyl]amino]acetamide
CID 17491782
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CID 26509961
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CID 108950192
3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
CID 120608067
2-(N-acetyl-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113167317
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide (CID 26685999) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide is CCN(C(=O)CN(C)Cc1ccccc1N1CCCC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide?
The InChIKey is ASXZMXAIGIYHEN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-3-23(18-10-13-27(25,26)16-18)20(24)15-21(2)14-17-8-4-5-9-19(17)22-11-6-7-12-22/h4-5,8-9,18H,3,6-7,10-16H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide has a molecular weight of 393.55 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 26685999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).