N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide

C18H24N2O3S — CID 169419084

IUPACN-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide
SMILESO=C(NC1CCC1)C1COCCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C18H24N2O3S/c21-17(13-24-16-7-2-1-3-8-16)20-9-10-23-12-14(11-20)18(22)19-15-5-4-6-15/h1-3,7-8,14-15H,4-6,9-13H2,(H,19,22)
InChIKeyFQSMTVMURFASSK-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.92
Rot. Bonds5

About N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide

N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide (PubChem CID 169419084) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide
PubChem CID169419084
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC NameN-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide
SMILESO=C(NC1CCC1)C1COCCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C18H24N2O3S/c21-17(13-24-16-7-2-1-3-8-16)20-9-10-23-12-14(11-20)18(22)19-15-5-4-6-15/h1-3,7-8,14-15H,4-6,9-13H2,(H,19,22)
InChIKeyFQSMTVMURFASSK-UHFFFAOYSA-N
XLogP1.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 75838690
1-cyclohexyl-3-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]urea
CID 47070919
1-(2-phenylsulfanylacetyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808341
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide
CID 79001409
N-cycloheptyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 2300454
N-cyclohexyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 84514889
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 75384358
2-[4-(cyclopropanecarbonyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
CID 82165076
(3S)-1-(3-phenylpropanoyl)-N-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]piperidine-3-carboxamide
CID 102220745
N'-(2-phenylsulfanylacetyl)cyclohexanecarbohydrazide
CID 2122299

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide?
The IUPAC name of N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide (CID 169419084) is N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide?
The canonical SMILES for N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide is O=C(NC1CCC1)C1COCCN(C(=O)CSc2ccccc2)C1.
What is the InChIKey of N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide?
The InChIKey is FQSMTVMURFASSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c21-17(13-24-16-7-2-1-3-8-16)20-9-10-23-12-14(11-20)18(22)19-15-5-4-6-15/h1-3,7-8,14-15H,4-6,9-13H2,(H,19,22).
What are the key properties of N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide?
N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-4-(2-phenylsulfanylacetyl)-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 169419084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).