2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide

C14H28N2O3S — CID 60940048

IUPAC2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
SMILESCCCCC(N)C(=O)N(CCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H28N2O3S/c1-3-5-7-13(15)14(17)16(9-6-4-2)12-8-10-20(18,19)11-12/h12-13H,3-11,15H2,1-2H3
InChIKeyXOFRLLGYMDOWRM-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.32
Rot. Bonds8

About 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide

2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide (PubChem CID 60940048) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide.

Molecular Properties

Compound Name2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
PubChem CID60940048
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
SMILESCCCCC(N)C(=O)N(CCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H28N2O3S/c1-3-5-7-13(15)14(17)16(9-6-4-2)12-8-10-20(18,19)11-12/h12-13H,3-11,15H2,1-2H3
InChIKeyXOFRLLGYMDOWRM-UHFFFAOYSA-N
XLogP1.32
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
CID 107568879
3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
CID 64895917
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 54869645
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methoxypropanamide
CID 106111983
(2S)-2-amino-N-cyclopropyl-N-propylhexanamide
CID 103950188
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butanamide
CID 79024346
(2S)-2-amino-N-cyclopropyl-N-(2-hydroxyethyl)hexanamide
CID 103951026
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
CID 119682487
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylsulfanylbutanamide
CID 104907675
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide?
The IUPAC name of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide (CID 60940048) is 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide.
What is the SMILES notation for 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide?
The canonical SMILES for 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide is CCCCC(N)C(=O)N(CCCC)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide?
The InChIKey is XOFRLLGYMDOWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-3-5-7-13(15)14(17)16(9-6-4-2)12-8-10-20(18,19)11-12/h12-13H,3-11,15H2,1-2H3.
What are the key properties of 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide?
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide has a molecular weight of 304.46 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide is sourced from PubChem (CID 60940048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).