N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

C22H22N6O3S — CID 42244876

IUPACN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIInChI=1S/C22H22N6O3S/c1-27(11-21-25-18-4-2-3-5-20(18)32-21)22(29)19-10-17(31-26-19)12-30-16-8-6-15(7-9-16)28-14-23-13-24-28/h6-10,13-14H,2-5,11-12H2,1H3
InChIKeyIIGRLVXJOXZJRH-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.44
Rot. Bonds7

About N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 42244876) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
PubChem CID42244876
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC NameN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIInChI=1S/C22H22N6O3S/c1-27(11-21-25-18-4-2-3-5-20(18)32-21)22(29)19-10-17(31-26-19)12-30-16-8-6-15(7-9-16)28-14-23-13-24-28/h6-10,13-14H,2-5,11-12H2,1H3
InChIKeyIIGRLVXJOXZJRH-UHFFFAOYSA-N
XLogP3.44
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide (CID 42244876) is N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide is CN(Cc1nc2c(s1)CCCC2)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1.
What is the InChIKey of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is IIGRLVXJOXZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-27(11-21-25-18-4-2-3-5-20(18)32-21)22(29)19-10-17(31-26-19)12-30-16-8-6-15(7-9-16)28-14-23-13-24-28/h6-10,13-14H,2-5,11-12H2,1H3.
What are the key properties of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide?
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42244876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).