N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C21H29FN2O3S — CID 56829130

IUPACN-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESO=C(NCCCOC1CCCCC1)C1CSC(Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C21H29FN2O3S/c22-17-10-5-4-7-15(17)13-19-21(26)24-18(14-28-19)20(25)23-11-6-12-27-16-8-2-1-3-9-16/h4-5,7,10,16,18-19H,1-3,6,8-9,11-14H2,(H,23,25)(H,24,26)
InChIKeySGTXJGJJHKMAAS-UHFFFAOYSA-N
MW408.54 g/mol
LogP2.82
Rot. Bonds8

About N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 56829130) has the molecular formula C21H29FN2O3S and a molecular weight of 408.54 g/mol. Its IUPAC name is N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID56829130
Molecular FormulaC21H29FN2O3S
Molecular Weight408.54 g/mol
Exact Mass408.19
IUPAC NameN-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESO=C(NCCCOC1CCCCC1)C1CSC(Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C21H29FN2O3S/c22-17-10-5-4-7-15(17)13-19-21(26)24-18(14-28-19)20(25)23-11-6-12-27-16-8-2-1-3-9-16/h4-5,7,10,16,18-19H,1-3,6,8-9,11-14H2,(H,23,25)(H,24,26)
InChIKeySGTXJGJJHKMAAS-UHFFFAOYSA-N
XLogP2.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.82
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-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 56829130) is N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is O=C(NCCCOC1CCCCC1)C1CSC(Cc2ccccc2F)C(=O)N1.
What is the InChIKey of N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is SGTXJGJJHKMAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3S/c22-17-10-5-4-7-15(17)13-19-21(26)24-18(14-28-19)20(25)23-11-6-12-27-16-8-2-1-3-9-16/h4-5,7,10,16,18-19H,1-3,6,8-9,11-14H2,(H,23,25)(H,24,26).
What are the key properties of N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 56829130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).