4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide

C17H29N3O3S — CID 135002257

IUPAC4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCCCNC(=O)C1(N2C(=O)CSCC2C(N)=O)CCCCCC1
InChIInChI=1S/C17H29N3O3S/c1-2-3-10-19-16(23)17(8-6-4-5-7-9-17)20-13(15(18)22)11-24-12-14(20)21/h13H,2-12H2,1H3,(H2,18,22)(H,19,23)
InChIKeyXBQHWBQJXBTJEE-UHFFFAOYSA-N
MW355.50 g/mol
LogP1.42
Rot. Bonds6

About 4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide

4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 135002257) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID135002257
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCCCNC(=O)C1(N2C(=O)CSCC2C(N)=O)CCCCCC1
InChIInChI=1S/C17H29N3O3S/c1-2-3-10-19-16(23)17(8-6-4-5-7-9-17)20-13(15(18)22)11-24-12-14(20)21/h13H,2-12H2,1H3,(H2,18,22)(H,19,23)
InChIKeyXBQHWBQJXBTJEE-UHFFFAOYSA-N
XLogP1.42
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 51.42
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 4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of 4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide (CID 135002257) is 4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for 4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for 4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide is CCCCNC(=O)C1(N2C(=O)CSCC2C(N)=O)CCCCCC1.
What is the InChIKey of 4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is XBQHWBQJXBTJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-2-3-10-19-16(23)17(8-6-4-5-7-9-17)20-13(15(18)22)11-24-12-14(20)21/h13H,2-12H2,1H3,(H2,18,22)(H,19,23).
What are the key properties of 4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide?
4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 355.50 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(butylcarbamoyl)cycloheptyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 135002257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).