N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide

C11H20N2O3S — CID 2424807

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N1CCCCCC1
InChIInChI=1S/C11H20N2O3S/c14-11(13-6-3-1-2-4-7-13)12-10-5-8-17(15,16)9-10/h10H,1-9H2,(H,12,14)/t10-/m0/s1
InChIKeyJFSYAZFVJXQHRJ-JTQLQIEISA-N
MW260.36 g/mol
LogP0.76
Rot. Bonds1

About N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide (PubChem CID 2424807) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
PubChem CID2424807
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N1CCCCCC1
InChIInChI=1S/C11H20N2O3S/c14-11(13-6-3-1-2-4-7-13)12-10-5-8-17(15,16)9-10/h10H,1-9H2,(H,12,14)/t10-/m0/s1
InChIKeyJFSYAZFVJXQHRJ-JTQLQIEISA-N
XLogP0.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618
N-cyclohexyl-4-[(1,1-dioxothiolan-3-yl)amino]piperidine-1-carboxamide
CID 86786884
N-(1,1-dioxothiolan-3-yl)azepane-1-carbothioamide
CID 2906191
(3R)-3-acetamido-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 95271977
N-(1,1-dioxothiolan-3-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105920
1-[(1,1-dioxothiolan-3-yl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63138272
N-cycloheptylpiperidine-1-carboxamide
CID 54054704
N-cycloheptyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109610
N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
N-(1,1-dioxothiolan-3-yl)-4-(3-methylbutyl)piperazine-1-carboxamide
CID 51083433
(2R)-1-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78923190

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide (CID 2424807) is N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide is O=C(N[C@H]1CCS(=O)(=O)C1)N1CCCCCC1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide?
The InChIKey is JFSYAZFVJXQHRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N2O3S/c14-11(13-6-3-1-2-4-7-13)12-10-5-8-17(15,16)9-10/h10H,1-9H2,(H,12,14)/t10-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide has a molecular weight of 260.36 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]azepane-1-carboxamide is sourced from PubChem (CID 2424807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).