2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide

C23H26N2O3S — CID 56541083

IUPAC2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide
SMILESC#CCN(CC(=O)NC(Cc1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H26N2O3S/c1-2-14-25(21-13-15-29(27,28)18-21)17-23(26)24-22(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h1,3-12,21-22H,13-18H2,(H,24,26)
InChIKeyUGBNCLFKOAEXNF-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.21
Rot. Bonds8

About 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide

2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide (PubChem CID 56541083) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide
PubChem CID56541083
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide
SMILESC#CCN(CC(=O)NC(Cc1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H26N2O3S/c1-2-14-25(21-13-15-29(27,28)18-21)17-23(26)24-22(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h1,3-12,21-22H,13-18H2,(H,24,26)
InChIKeyUGBNCLFKOAEXNF-UHFFFAOYSA-N
XLogP2.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothian-4-yl)-methylamino]-N-[(1R)-1,2-diphenylethyl]acetamide
CID 95786005
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide
CID 56540953
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 56574767
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 18142864
N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide
CID 56541246
6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 56574804
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 95139501
1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
CID 36512732
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 124737319
2-[2,3-dihydroxypropyl-(1,1-dioxothiolan-3-yl)amino]-N-phenylacetamide
CID 164663520

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide (CID 56541083) is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide is C#CCN(CC(=O)NC(Cc1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide?
The InChIKey is UGBNCLFKOAEXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-2-14-25(21-13-15-29(27,28)18-21)17-23(26)24-22(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h1,3-12,21-22H,13-18H2,(H,24,26).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide?
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide has a molecular weight of 410.54 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide is sourced from PubChem (CID 56541083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).