3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

C19H28N2O4S — CID 113126548

IUPAC3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H28N2O4S/c1-14(22)21(17-7-5-15(6-8-17)19(2,3)4)11-9-18(23)20-16-10-12-26(24,25)13-16/h5-8,16H,9-13H2,1-4H3,(H,20,23)
InChIKeyBLOZIJMXIIWFRK-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.03
Rot. Bonds5

About 3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113126548) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113126548
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H28N2O4S/c1-14(22)21(17-7-5-15(6-8-17)19(2,3)4)11-9-18(23)20-16-10-12-26(24,25)13-16/h5-8,16H,9-13H2,1-4H3,(H,20,23)
InChIKeyBLOZIJMXIIWFRK-UHFFFAOYSA-N
XLogP2.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113135059
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113175285
3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113130668
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113128918
3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126678
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113135238
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
3-(4-acetamido-N-acetylanilino)-N-cyclopropylpropanamide
CID 113131068
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113121103

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113126548) is 3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is CC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is BLOZIJMXIIWFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-14(22)21(17-7-5-15(6-8-17)19(2,3)4)11-9-18(23)20-16-10-12-26(24,25)13-16/h5-8,16H,9-13H2,1-4H3,(H,20,23).
What are the key properties of 3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 380.51 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113126548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).