N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide

C10H18N2O3S — CID 71798007

IUPACN-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCOCCCNC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C10H18N2O3S/c1-15-5-2-4-11-10(14)8-7-16-6-3-9(13)12-8/h8H,2-7H2,1H3,(H,11,14)(H,12,13)
InChIKeyLIPSKBQFRYPHGO-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.24
Rot. Bonds5

About N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide

N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798007) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798007
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC NameN-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCOCCCNC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C10H18N2O3S/c1-15-5-2-4-11-10(14)8-7-16-6-3-9(13)12-8/h8H,2-7H2,1H3,(H,11,14)(H,12,13)
InChIKeyLIPSKBQFRYPHGO-UHFFFAOYSA-N
XLogP-0.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798007) is N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide is COCCCNC(=O)C1CSCCC(=O)N1.
What is the InChIKey of N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is LIPSKBQFRYPHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-15-5-2-4-11-10(14)8-7-16-6-3-9(13)12-8/h8H,2-7H2,1H3,(H,11,14)(H,12,13).
What are the key properties of N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide?
N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 246.33 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).