3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide

C17H25N3O4S — CID 113121619

IUPAC3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
SMILESCC(=O)N(CCC(=O)N(C)CCc1ccncc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O4S/c1-14(21)20(16-7-12-25(23,24)13-16)11-6-17(22)19(2)10-5-15-3-8-18-9-4-15/h3-4,8-9,16H,5-7,10-13H2,1-2H3
InChIKeyBGZMFJKTPMEIMR-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.51
Rot. Bonds7

About 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide

3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide (PubChem CID 113121619) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
PubChem CID113121619
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
SMILESCC(=O)N(CCC(=O)N(C)CCc1ccncc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O4S/c1-14(21)20(16-7-12-25(23,24)13-16)11-6-17(22)19(2)10-5-15-3-8-18-9-4-15/h3-4,8-9,16H,5-7,10-13H2,1-2H3
InChIKeyBGZMFJKTPMEIMR-UHFFFAOYSA-N
XLogP0.51
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide
CID 113121639
N-methyl-3-[methyl(2-pyridin-4-ylethyl)amino]-N-(2-pyridin-4-ylethyl)propanamide
CID 109025999
N-(1,1-dioxothian-4-yl)-N-methyl-3-pyridin-4-ylpropanamide
CID 118780482
3-[cyclopropyl(methylsulfonyl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 113136290
2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113163805
3-[acetyl-[2-(dimethylamino)ethyl]amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 113117493
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-ethyl-N-phenylpropanamide
CID 113121660
3-[acetyl(2-methylpropyl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 113115956
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 78871349
5-N-(1,1-dioxothiolan-3-yl)-3-N,5-N-dimethyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954687
N-cycloheptyl-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108948907

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide?
The IUPAC name of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide (CID 113121619) is 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide?
The canonical SMILES for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide is CC(=O)N(CCC(=O)N(C)CCc1ccncc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide?
The InChIKey is BGZMFJKTPMEIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-14(21)20(16-7-12-25(23,24)13-16)11-6-17(22)19(2)10-5-15-3-8-18-9-4-15/h3-4,8-9,16H,5-7,10-13H2,1-2H3.
What are the key properties of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide?
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide has a molecular weight of 367.47 g/mol, XLogP of 0.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide is sourced from PubChem (CID 113121619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).