N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

C22H19N5O2S — CID 108808874

IUPACN-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESCc1ccc(-c2csc3nc(NC(=O)c4ccc5c(c4)CCCC(=O)N5)nn23)cc1
InChIInChI=1S/C22H19N5O2S/c1-13-5-7-14(8-6-13)18-12-30-22-25-21(26-27(18)22)24-20(29)16-9-10-17-15(11-16)3-2-4-19(28)23-17/h5-12H,2-4H2,1H3,(H,23,28)(H,24,26,29)
InChIKeyOIUZMNCTMOMNQZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.29
Rot. Bonds3

About N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (PubChem CID 108808874) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
PubChem CID108808874
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC NameN-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESCc1ccc(-c2csc3nc(NC(=O)c4ccc5c(c4)CCCC(=O)N5)nn23)cc1
InChIInChI=1S/C22H19N5O2S/c1-13-5-7-14(8-6-13)18-12-30-22-25-21(26-27(18)22)24-20(29)16-9-10-17-15(11-16)3-2-4-19(28)23-17/h5-12H,2-4H2,1H3,(H,23,28)(H,24,26,29)
InChIKeyOIUZMNCTMOMNQZ-UHFFFAOYSA-N
XLogP4.29
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The IUPAC name of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (CID 108808874) is N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.
What is the SMILES notation for N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The canonical SMILES for N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is Cc1ccc(-c2csc3nc(NC(=O)c4ccc5c(c4)CCCC(=O)N5)nn23)cc1.
What is the InChIKey of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The InChIKey is OIUZMNCTMOMNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-13-5-7-14(8-6-13)18-12-30-22-25-21(26-27(18)22)24-20(29)16-9-10-17-15(11-16)3-2-4-19(28)23-17/h5-12H,2-4H2,1H3,(H,23,28)(H,24,26,29).
What are the key properties of N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is sourced from PubChem (CID 108808874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).