N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide

C21H32N2O4S — CID 55648628

IUPACN-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCN(CC(=O)N(CC1CCCO1)C1CCS(=O)(=O)C1)Cc1ccccc1C
InChIInChI=1S/C21H32N2O4S/c1-3-22(13-18-8-5-4-7-17(18)2)15-21(24)23(14-20-9-6-11-27-20)19-10-12-28(25,26)16-19/h4-5,7-8,19-20H,3,6,9-16H2,1-2H3
InChIKeyRTOWSVHIAZWUAJ-UHFFFAOYSA-N
MW408.56 g/mol
LogP2.01
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 55648628) 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-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID55648628
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCN(CC(=O)N(CC1CCCO1)C1CCS(=O)(=O)C1)Cc1ccccc1C
InChIInChI=1S/C21H32N2O4S/c1-3-22(13-18-8-5-4-7-17(18)2)15-21(24)23(14-20-9-6-11-27-20)19-10-12-28(25,26)16-19/h4-5,7-8,19-20H,3,6,9-16H2,1-2H3
InChIKeyRTOWSVHIAZWUAJ-UHFFFAOYSA-N
XLogP2.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(3-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648932
2-[benzyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409905
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 55409326
2-[cyclopropyl(ethyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94025370
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
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
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409815
2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 78826405
(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
CID 124777743
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(phenoxymethyl)benzamide
CID 41029881

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide (CID 55648628) is N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide is CCN(CC(=O)N(CC1CCCO1)C1CCS(=O)(=O)C1)Cc1ccccc1C.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is RTOWSVHIAZWUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-3-22(13-18-8-5-4-7-17(18)2)15-21(24)23(14-20-9-6-11-27-20)19-10-12-28(25,26)16-19/h4-5,7-8,19-20H,3,6,9-16H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 408.56 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 55648628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).