N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride

C21H25ClN2O3S — CID 45369582

IUPACN-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride
SMILESCl.O=C(NCC(c1ccco1)N1CCCC1)C1=C(c2ccccc2)SCCO1
InChIInChI=1S/C21H24N2O3S.ClH/c24-21(19-20(27-14-13-26-19)16-7-2-1-3-8-16)22-15-17(18-9-6-12-25-18)23-10-4-5-11-23;/h1-3,6-9,12,17H,4-5,10-11,13-15H2,(H,22,24);1H
InChIKeyQXBZDYXBWMGQDZ-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.09
Rot. Bonds6

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

N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride (PubChem CID 45369582) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride
PubChem CID45369582
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC NameN-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride
SMILESCl.O=C(NCC(c1ccco1)N1CCCC1)C1=C(c2ccccc2)SCCO1
InChIInChI=1S/C21H24N2O3S.ClH/c24-21(19-20(27-14-13-26-19)16-7-2-1-3-8-16)22-15-17(18-9-6-12-25-18)23-10-4-5-11-23;/h1-3,6-9,12,17H,4-5,10-11,13-15H2,(H,22,24);1H
InChIKeyQXBZDYXBWMGQDZ-UHFFFAOYSA-N
XLogP4.09
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(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]benzamide;hydrochloride
CID 52985069
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 29134177
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 26004114
phenyl N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamate
CID 112503288
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 41037776
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2,2-diphenylacetamide;hydrochloride
CID 52984942
5-chloro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 4808914
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylbenzamide
CID 43842816
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 34668497

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride?
The IUPAC name of N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride (CID 45369582) is N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride is Cl.O=C(NCC(c1ccco1)N1CCCC1)C1=C(c2ccccc2)SCCO1.
What is the InChIKey of N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride?
The InChIKey is QXBZDYXBWMGQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S.ClH/c24-21(19-20(27-14-13-26-19)16-7-2-1-3-8-16)22-15-17(18-9-6-12-25-18)23-10-4-5-11-23;/h1-3,6-9,12,17H,4-5,10-11,13-15H2,(H,22,24);1H.
What are the key properties of N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride?
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride has a molecular weight of 420.96 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide;hydrochloride is sourced from PubChem (CID 45369582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).