N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide

C15H22N2O3S — CID 109020241

IUPACN-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide
SMILESCC(NCCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-12(13-5-3-2-4-6-13)16-9-7-15(18)17-14-8-10-21(19,20)11-14/h2-6,12,14,16H,7-11H2,1H3,(H,17,18)
InChIKeyQGTIWVLAUCXIPA-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.03
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide

N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide (PubChem CID 109020241) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide
PubChem CID109020241
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide
SMILESCC(NCCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-12(13-5-3-2-4-6-13)16-9-7-15(18)17-14-8-10-21(19,20)11-14/h2-6,12,14,16H,7-11H2,1H3,(H,17,18)
InChIKeyQGTIWVLAUCXIPA-UHFFFAOYSA-N
XLogP1.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 124835337
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-[benzhydryl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 27071721
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51170978
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
N-(1,1-dioxothiolan-3-yl)-6-(1-phenylethylamino)pyridine-3-carboxamide
CID 109156112
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912
3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026349
N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 47012967
(2R)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-methyl-3-phenylpropanamide
CID 94934408

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide (CID 109020241) is N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide is CC(NCCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide?
The InChIKey is QGTIWVLAUCXIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12(13-5-3-2-4-6-13)16-9-7-15(18)17-14-8-10-21(19,20)11-14/h2-6,12,14,16H,7-11H2,1H3,(H,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide?
N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide has a molecular weight of 310.42 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide is sourced from PubChem (CID 109020241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).