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

C23H25ClN2O2S — CID 29133950

IUPACN-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCC1)C1=C(c2ccccc2)SCCO1
InChIInChI=1S/C23H25ClN2O2S/c24-19-10-8-17(9-11-19)20(26-12-4-5-13-26)16-25-23(27)21-22(29-15-14-28-21)18-6-2-1-3-7-18/h1-3,6-11,20H,4-5,12-16H2,(H,25,27)/t20-/m0/s1
InChIKeyYUENKPMBMHUVFH-FQEVSTJZSA-N
MW428.99 g/mol
LogP4.73
Rot. Bonds6

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

N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 29133950) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID29133950
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC NameN-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCC1)C1=C(c2ccccc2)SCCO1
InChIInChI=1S/C23H25ClN2O2S/c24-19-10-8-17(9-11-19)20(26-12-4-5-13-26)16-25-23(27)21-22(29-15-14-28-21)18-6-2-1-3-7-18/h1-3,6-11,20H,4-5,12-16H2,(H,25,27)/t20-/m0/s1
InChIKeyYUENKPMBMHUVFH-FQEVSTJZSA-N
XLogP4.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42652438
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-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]thiomorpholine-4-carboxamide
CID 122563662
5-chloro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
CID 30334540
4-chloro-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]-1H-pyrrole-2-carboxamide
CID 126448553
N-[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 40782504
N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 39866693
2,6-difluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51931088
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-phenylcyclobutane-1-carboxamide
CID 60596926
N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 43843501
N-[(2S)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-piperidin-1-ylpropanamide
CID 125158955

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 29133950) is N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCC1)C1=C(c2ccccc2)SCCO1.
What is the InChIKey of N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is YUENKPMBMHUVFH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c24-19-10-8-17(9-11-19)20(26-12-4-5-13-26)16-25-23(27)21-22(29-15-14-28-21)18-6-2-1-3-7-18/h1-3,6-11,20H,4-5,12-16H2,(H,25,27)/t20-/m0/s1.
What are the key properties of N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 428.99 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 29133950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).