N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C20H18ClFN2O3S — CID 22553893

IUPACN-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccc(F)cc2)SCCO1
InChIInChI=1S/C20H18ClFN2O3S/c1-12-18(28-9-8-27-12)20(26)24-17-7-4-14(21)10-16(17)19(25)23-11-13-2-5-15(22)6-3-13/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyZTLFGWJCVHAQCS-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.34
Rot. Bonds5

About N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553893) has the molecular formula C20H18ClFN2O3S and a molecular weight of 420.89 g/mol. Its IUPAC name is N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22553893
Molecular FormulaC20H18ClFN2O3S
Molecular Weight420.89 g/mol
Exact Mass420.07
IUPAC NameN-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccc(F)cc2)SCCO1
InChIInChI=1S/C20H18ClFN2O3S/c1-12-18(28-9-8-27-12)20(26)24-17-7-4-14(21)10-16(17)19(25)23-11-13-2-5-15(22)6-3-13/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyZTLFGWJCVHAQCS-UHFFFAOYSA-N
XLogP4.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-(2-phenylpropylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553895
N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554043
N-[3-chloro-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554105
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CID 16792678
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CID 109054705
6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553970
N-[2-(benzylcarbamoyl)-4-chlorophenyl]-2,4-dichlorobenzamide
CID 2192424
6-chloro-N-[(4-fluorophenyl)methyl]-2-methylquinoline-3-carboxamide
CID 41377444
N-[4-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554151
5-chloro-2-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107230315
5-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methoxybenzamide
CID 100529367
N-[[4-(chloromethyl)phenyl]methyl]-5-fluoro-2-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553893) is N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccc(F)cc2)SCCO1.
What is the InChIKey of N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is ZTLFGWJCVHAQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3S/c1-12-18(28-9-8-27-12)20(26)24-17-7-4-14(21)10-16(17)19(25)23-11-13-2-5-15(22)6-3-13/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 420.89 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).