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

C23H34N2O4S — CID 60500255

IUPAC2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCc1ccc(CN(CC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)C2CC2)cc1
InChIInChI=1S/C23H34N2O4S/c1-2-18-5-7-19(8-6-18)14-24(20-9-10-20)16-23(26)25(15-22-4-3-12-29-22)21-11-13-30(27,28)17-21/h5-8,20-22H,2-4,9-17H2,1H3
InChIKeyPBDJRHJUIQLOIJ-UHFFFAOYSA-N
MW434.60 g/mol
LogP2.41
Rot. Bonds9

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

2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 60500255) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID60500255
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCCc1ccc(CN(CC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)C2CC2)cc1
InChIInChI=1S/C23H34N2O4S/c1-2-18-5-7-19(8-6-18)14-24(20-9-10-20)16-23(26)25(15-22-4-3-12-29-22)21-11-13-30(27,28)17-21/h5-8,20-22H,2-4,9-17H2,1H3
InChIKeyPBDJRHJUIQLOIJ-UHFFFAOYSA-N
XLogP2.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropyl(ethyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94025370
2-[benzyl(propyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409905
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-ethylphenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 112801120
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648628
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(3-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648932
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
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 55409326
[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 18204404
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 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 60500255) is 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide is CCc1ccc(CN(CC(=O)N(CC2CCCO2)C2CCS(=O)(=O)C2)C2CC2)cc1.
What is the InChIKey of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is PBDJRHJUIQLOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-2-18-5-7-19(8-6-18)14-24(20-9-10-20)16-23(26)25(15-22-4-3-12-29-22)21-11-13-30(27,28)17-21/h5-8,20-22H,2-4,9-17H2,1H3.
What are the key properties of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 434.60 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 60500255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).