3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide

C14H26N2O4S — CID 113121639

IUPAC3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide
SMILESCCCCN(C)C(=O)CCN(C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-4-5-8-15(3)14(18)6-9-16(12(2)17)13-7-10-21(19,20)11-13/h13H,4-11H2,1-3H3
InChIKeyCJLWIDHMLMCVLZ-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.67
Rot. Bonds7

About 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide

3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide (PubChem CID 113121639) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide
PubChem CID113121639
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide
SMILESCCCCN(C)C(=O)CCN(C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-4-5-8-15(3)14(18)6-9-16(12(2)17)13-7-10-21(19,20)11-13/h13H,4-11H2,1-3H3
InChIKeyCJLWIDHMLMCVLZ-UHFFFAOYSA-N
XLogP0.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
N-butyl-N-(1,1-dioxothian-4-yl)acetamide
CID 123376891
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 113121619
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]pentanamide
CID 113056020
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
CID 39884771
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
N-butyl-3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60938487
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-ethyl-N-phenylpropanamide
CID 113121660
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide?
The IUPAC name of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide (CID 113121639) is 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide.
What is the SMILES notation for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide?
The canonical SMILES for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide is CCCCN(C)C(=O)CCN(C(C)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide?
The InChIKey is CJLWIDHMLMCVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-4-5-8-15(3)14(18)6-9-16(12(2)17)13-7-10-21(19,20)11-13/h13H,4-11H2,1-3H3.
What are the key properties of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide?
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide has a molecular weight of 318.44 g/mol, XLogP of 0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide is sourced from PubChem (CID 113121639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).