N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide

C25H19ClFN3O3S — CID 146579302

IUPACN-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)NCc3cc4ccccc4o3)nc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C25H19ClFN3O3S/c1-14-25(32)30(13-17-18(26)6-4-7-19(17)27)23-22(34-14)10-9-20(29-23)24(31)28-12-16-11-15-5-2-3-8-21(15)33-16/h2-11,14H,12-13H2,1H3,(H,28,31)
InChIKeyMRDSXIKEPDIHOT-UHFFFAOYSA-N
MW495.96 g/mol
LogP5.58
Rot. Bonds5

About N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide

N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide (PubChem CID 146579302) has the molecular formula C25H19ClFN3O3S and a molecular weight of 495.96 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide
PubChem CID146579302
Molecular FormulaC25H19ClFN3O3S
Molecular Weight495.96 g/mol
Exact Mass495.08
IUPAC NameN-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)NCc3cc4ccccc4o3)nc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C25H19ClFN3O3S/c1-14-25(32)30(13-17-18(26)6-4-7-19(17)27)23-22(34-14)10-9-20(29-23)24(31)28-12-16-11-15-5-2-3-8-21(15)33-16/h2-11,14H,12-13H2,1H3,(H,28,31)
InChIKeyMRDSXIKEPDIHOT-UHFFFAOYSA-N
XLogP5.58
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide
CID 146525568
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-hydroxy-1-benzofuran-2-yl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 146592698
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(6-fluoro-1-benzofuran-2-yl)methyl]-3-methyl-2-oxo-4H-quinazoline-7-carboxamide
CID 146546827
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-iodo-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 137367694
4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745385
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide
CID 146546981
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462
N-(1-benzofuran-2-ylmethyl)-1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]oxazine-7-carboxamide
CID 146525613
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 146592690
N-(1-benzofuran-4-ylmethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 146592741
1-[(2-chloro-6-fluorophenyl)methyl]-4-iodo-3,3-dimethyl-N-[(5-methylfuran-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 137367709
methyl 3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrrolo[2,3-b]pyridine-6-carboxylate
CID 146638204

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide (CID 146579302) is N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide is CC1Sc2ccc(C(=O)NCc3cc4ccccc4o3)nc2N(Cc2c(F)cccc2Cl)C1=O.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide?
The InChIKey is MRDSXIKEPDIHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O3S/c1-14-25(32)30(13-17-18(26)6-4-7-19(17)27)23-22(34-14)10-9-20(29-23)24(31)28-12-16-11-15-5-2-3-8-21(15)33-16/h2-11,14H,12-13H2,1H3,(H,28,31).
What are the key properties of N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide?
N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide has a molecular weight of 495.96 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxamide is sourced from PubChem (CID 146579302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).