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

C21H21ClN2O3S — CID 22553811

IUPACN-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(=O)NCCc2ccc(Cl)cc2)SCCO1
InChIInChI=1S/C21H21ClN2O3S/c1-14-19(28-13-12-27-14)21(26)24-18-5-3-2-4-17(18)20(25)23-11-10-15-6-8-16(22)9-7-15/h2-9H,10-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyPWPRKVJZMNAPDA-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.25
Rot. Bonds6

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

N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553811) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22553811
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC NameN-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(=O)NCCc2ccc(Cl)cc2)SCCO1
InChIInChI=1S/C21H21ClN2O3S/c1-14-19(28-13-12-27-14)21(26)24-18-5-3-2-4-17(18)20(25)23-11-10-15-6-8-16(22)9-7-15/h2-9H,10-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyPWPRKVJZMNAPDA-UHFFFAOYSA-N
XLogP4.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-N-[2-[2-(4-methylsulfanylphenyl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553857
N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554044
N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554170
6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553850
N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553893
6-methyl-N-[2-[2-(5-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554174
N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554103
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830
2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 100642465
methyl 2-[[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108949851
2-(ethylamino)-N-[2-(4-hydroxyphenyl)ethyl]benzamide
CID 62180979
N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554017

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553811) is N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C(=O)NCCc2ccc(Cl)cc2)SCCO1.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is PWPRKVJZMNAPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-14-19(28-13-12-27-14)21(26)24-18-5-3-2-4-17(18)20(25)23-11-10-15-6-8-16(22)9-7-15/h2-9H,10-13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).