4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide

C21H25FN2OS — CID 20876319

IUPAC4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2
InChIInChI=1S/C21H25FN2OS/c1-15(2)9-10-23-21(25)17-5-8-20-19(13-17)24(11-12-26-20)14-16-3-6-18(22)7-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyHYFIXGTZQPLOJS-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.71
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide

4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide (PubChem CID 20876319) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
PubChem CID20876319
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2
InChIInChI=1S/C21H25FN2OS/c1-15(2)9-10-23-21(25)17-5-8-20-19(13-17)24(11-12-26-20)14-16-3-6-18(22)7-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyHYFIXGTZQPLOJS-UHFFFAOYSA-N
XLogP4.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide (CID 20876319) is 4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The InChIKey is HYFIXGTZQPLOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2OS/c1-15(2)9-10-23-21(25)17-5-8-20-19(13-17)24(11-12-26-20)14-16-3-6-18(22)7-4-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,25).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 20876319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).