4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide

C14H26N2O4S — CID 115294208

IUPAC4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide
SMILESCCCCN(C(=O)C1(N)CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-2-3-7-16(12-4-10-21(18,19)11-12)13(17)14(15)5-8-20-9-6-14/h12H,2-11,15H2,1H3
InChIKeyHBNLOVSTCCDGCF-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.31
Rot. Bonds5

About 4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide

4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide (PubChem CID 115294208) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide
PubChem CID115294208
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide
SMILESCCCCN(C(=O)C1(N)CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-2-3-7-16(12-4-10-21(18,19)11-12)13(17)14(15)5-8-20-9-6-14/h12H,2-11,15H2,1H3
InChIKeyHBNLOVSTCCDGCF-UHFFFAOYSA-N
XLogP0.31
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyloxolane-3-carboxamide
CID 64891148
(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
CID 107568879
4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 115439230
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
CID 60940048
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 54869645
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
N-butyl-N-(1,1-dioxothian-4-yl)acetamide
CID 123376891
3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
CID 64895917

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
The IUPAC name of 4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide (CID 115294208) is 4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide is CCCCN(C(=O)C1(N)CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
The InChIKey is HBNLOVSTCCDGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-2-3-7-16(12-4-10-21(18,19)11-12)13(17)14(15)5-8-20-9-6-14/h12H,2-11,15H2,1H3.
What are the key properties of 4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide is sourced from PubChem (CID 115294208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).