N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

C22H19N5O3S — CID 86873518

IUPACN-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESO=C(NCc1ccc(-n2cnc3ccccc32)cc1)C1=CC=CN2CCS(=O)(=O)N=C12
InChIInChI=1S/C22H19N5O3S/c28-22(18-4-3-11-26-12-13-31(29,30)25-21(18)26)23-14-16-7-9-17(10-8-16)27-15-24-19-5-1-2-6-20(19)27/h1-11,15H,12-14H2,(H,23,28)
InChIKeyXDGILDRVWWOOCF-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.14
Rot. Bonds4

About N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (PubChem CID 86873518) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.

Molecular Properties

Compound NameN-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
PubChem CID86873518
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC NameN-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESO=C(NCc1ccc(-n2cnc3ccccc32)cc1)C1=CC=CN2CCS(=O)(=O)N=C12
InChIInChI=1S/C22H19N5O3S/c28-22(18-4-3-11-26-12-13-31(29,30)25-21(18)26)23-14-16-7-9-17(10-8-16)27-15-24-19-5-1-2-6-20(19)27/h1-11,15H,12-14H2,(H,23,28)
InChIKeyXDGILDRVWWOOCF-UHFFFAOYSA-N
XLogP2.14
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The IUPAC name of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (CID 86873518) is N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.
What is the SMILES notation for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The canonical SMILES for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is O=C(NCc1ccc(-n2cnc3ccccc32)cc1)C1=CC=CN2CCS(=O)(=O)N=C12.
What is the InChIKey of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The InChIKey is XDGILDRVWWOOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c28-22(18-4-3-11-26-12-13-31(29,30)25-21(18)26)23-14-16-7-9-17(10-8-16)27-15-24-19-5-1-2-6-20(19)27/h1-11,15H,12-14H2,(H,23,28).
What are the key properties of N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is sourced from PubChem (CID 86873518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).