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

C23H25ClN2O2S — CID 42652837

IUPACN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(NCC(c1ccccc1Cl)N1CCCC1)C1=C(c2ccccc2)SCCO1
InChIInChI=1S/C23H25ClN2O2S/c24-19-11-5-4-10-18(19)20(26-12-6-7-13-26)16-25-23(27)21-22(29-15-14-28-21)17-8-2-1-3-9-17/h1-5,8-11,20H,6-7,12-16H2,(H,25,27)
InChIKeyQIIOGAPMNAHVTQ-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.73
Rot. Bonds6

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

N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 42652837) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID42652837
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC NameN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(NCC(c1ccccc1Cl)N1CCCC1)C1=C(c2ccccc2)SCCO1
InChIInChI=1S/C23H25ClN2O2S/c24-19-11-5-4-10-18(19)20(26-12-6-7-13-26)16-25-23(27)21-22(29-15-14-28-21)17-8-2-1-3-9-17/h1-5,8-11,20H,6-7,12-16H2,(H,25,27)
InChIKeyQIIOGAPMNAHVTQ-UHFFFAOYSA-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-[(2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 29133950
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride
CID 45369582
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984684
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]furan-2-carboxamide
CID 17013059
N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]furan-2-carboxamide
CID 35043208
5-bromo-N-[(2R)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]thiophene-2-carboxamide
CID 39588961
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-4-fluorobenzamide
CID 35043367
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1H-indazole-3-carboxamide
CID 24638668
acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride
CID 175662898
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-cyanobenzamide
CID 9302511
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 17011529

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 42652837) is N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(NCC(c1ccccc1Cl)N1CCCC1)C1=C(c2ccccc2)SCCO1.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is QIIOGAPMNAHVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c24-19-11-5-4-10-18(19)20(26-12-6-7-13-26)16-25-23(27)21-22(29-15-14-28-21)17-8-2-1-3-9-17/h1-5,8-11,20H,6-7,12-16H2,(H,25,27).
What are the key properties of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[2-(2-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-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 42652837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).