5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide

C23H26N2O2S — CID 42652438

IUPAC5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(NCC(c1ccccc1)N1CCCC1)C1=C(c2ccccc2)SCCO1
InChIInChI=1S/C23H26N2O2S/c26-23(21-22(28-16-15-27-21)19-11-5-2-6-12-19)24-17-20(25-13-7-8-14-25)18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,24,26)
InChIKeyNJISNQDEXYSXJL-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.07
Rot. Bonds6

About 5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide

5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 42652438) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound Name5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID42652438
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(NCC(c1ccccc1)N1CCCC1)C1=C(c2ccccc2)SCCO1
InChIInChI=1S/C23H26N2O2S/c26-23(21-22(28-16-15-27-21)19-11-5-2-6-12-19)24-17-20(25-13-7-8-14-25)18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,24,26)
InChIKeyNJISNQDEXYSXJL-UHFFFAOYSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 29133950
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42652837
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride
CID 45369582
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 29134177
3-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
CID 167898904
2,6-difluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51931088
5-chloro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
CID 30334540
4-(phenylcarbamoylamino)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 55436420
1-amino-N-(2-phenyl-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 65465775
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]thiomorpholine-4-carboxamide
CID 126432703
2,2-difluoro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 103514779

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of 5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 42652438) is 5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for 5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for 5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(NCC(c1ccccc1)N1CCCC1)C1=C(c2ccccc2)SCCO1.
What is the InChIKey of 5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is NJISNQDEXYSXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c26-23(21-22(28-16-15-27-21)19-11-5-2-6-12-19)24-17-20(25-13-7-8-14-25)18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,24,26).
What are the key properties of 5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide?
5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 42652438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).