N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide

C14H26N2O4S — CID 64562839

IUPACN-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide
SMILESCOCCN(C(=O)C1CCCCCN1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-20-9-8-16(12-6-10-21(18,19)11-12)14(17)13-5-3-2-4-7-15-13/h12-13,15H,2-11H2,1H3
InChIKeyDTWJDWFGGUVQGV-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.18
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide (PubChem CID 64562839) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide
PubChem CID64562839
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide
SMILESCOCCN(C(=O)C1CCCCCN1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-20-9-8-16(12-6-10-21(18,19)11-12)14(17)13-5-3-2-4-7-15-13/h12-13,15H,2-11H2,1H3
InChIKeyDTWJDWFGGUVQGV-UHFFFAOYSA-N
XLogP0.18
TPSA75.71 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 ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-2-carboxamide
CID 104913271
N-(1,1-dioxothiolan-3-yl)-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 60937739
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 63005577
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 60937621
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpyrrolidine-3-carboxamide
CID 79389242
(2S)-N-(1,1-dioxothiolan-3-yl)-N-methylpiperidine-2-carboxamide
CID 103807849
4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992822
(2S)-N-(2-methoxyethyl)-N-(thiolan-3-yl)pyrrolidine-2-carboxamide
CID 61163362
(2S)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrrolidine-2-carboxamide
CID 22691367
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
N-(3-methoxypropyl)-N-methylpiperidine-2-carboxamide
CID 63008049
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)carbamate
CID 79346493

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide (CID 64562839) is N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide is COCCN(C(=O)C1CCCCCN1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide?
The InChIKey is DTWJDWFGGUVQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-20-9-8-16(12-6-10-21(18,19)11-12)14(17)13-5-3-2-4-7-15-13/h12-13,15H,2-11H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)azepane-2-carboxamide is sourced from PubChem (CID 64562839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).