N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide

C21H32N2O4S — CID 112801120

IUPACN-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCc1ccc(C(C)NCC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H32N2O4S/c1-3-17-6-8-18(9-7-17)16(2)22-13-21(24)23(14-20-5-4-11-27-20)19-10-12-28(25,26)15-19/h6-9,16,19-20,22H,3-5,10-15H2,1-2H3
InChIKeyQAFBLQBTEYKQHF-UHFFFAOYSA-N
MW408.56 g/mol
LogP2.09
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 112801120) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID112801120
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCc1ccc(C(C)NCC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H32N2O4S/c1-3-17-6-8-18(9-7-17)16(2)22-13-21(24)23(14-20-5-4-11-27-20)19-10-12-28(25,26)15-19/h6-9,16,19-20,22H,3-5,10-15H2,1-2H3
InChIKeyQAFBLQBTEYKQHF-UHFFFAOYSA-N
XLogP2.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 78826405
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 60500255
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8680787
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
2-[benzyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409905
2-[cyclopropyl(ethyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94025370
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methoxynaphthalen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 98320496
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409815
3-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95150130

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide (CID 112801120) is N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide is CCc1ccc(C(C)NCC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is QAFBLQBTEYKQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-3-17-6-8-18(9-7-17)16(2)22-13-21(24)23(14-20-5-4-11-27-20)19-10-12-28(25,26)15-19/h6-9,16,19-20,22H,3-5,10-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 408.56 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 112801120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).