3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide

C21H22N4O3S — CID 59135043

IUPAC3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
SMILESN/C(=N\CC1CCCO1)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O
InChIInChI=1S/C21H22N4O3S/c22-19(23-13-17-7-4-12-27-17)18-20(26)25-29-21(18)24-14-8-10-16(11-9-14)28-15-5-2-1-3-6-15/h1-3,5-6,8-11,17,24H,4,7,12-13H2,(H2,22,23)(H,25,26)
InChIKeyURGYIAWELJELGN-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.86
Rot. Bonds7

About 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide

3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide (PubChem CID 59135043) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
PubChem CID59135043
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
SMILESN/C(=N\CC1CCCO1)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O
InChIInChI=1S/C21H22N4O3S/c22-19(23-13-17-7-4-12-27-17)18-20(26)25-29-21(18)24-14-8-10-16(11-9-14)28-15-5-2-1-3-6-15/h1-3,5-6,8-11,17,24H,4,7,12-13H2,(H2,22,23)(H,25,26)
InChIKeyURGYIAWELJELGN-UHFFFAOYSA-N
XLogP3.86
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide 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 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
The IUPAC name of 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide (CID 59135043) is 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide is N/C(=N\CC1CCCO1)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O.
What is the InChIKey of 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
The InChIKey is URGYIAWELJELGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c22-19(23-13-17-7-4-12-27-17)18-20(26)25-29-21(18)24-14-8-10-16(11-9-14)28-15-5-2-1-3-6-15/h1-3,5-6,8-11,17,24H,4,7,12-13H2,(H2,22,23)(H,25,26).
What are the key properties of 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide has a molecular weight of 410.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N'-(oxolan-2-ylmethyl)-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59135043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).