3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide

C21H19N3O2S — CID 56558436

IUPAC3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide
SMILESCC(C)c1nc(CNC(=O)c2ccc3noc(-c4ccccc4)c3c2)cs1
InChIInChI=1S/C21H19N3O2S/c1-13(2)21-23-16(12-27-21)11-22-20(25)15-8-9-18-17(10-15)19(26-24-18)14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3,(H,22,25)
InChIKeyULVODPNJHMUOHX-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.00
Rot. Bonds5

About 3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide

3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide (PubChem CID 56558436) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide
PubChem CID56558436
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide
SMILESCC(C)c1nc(CNC(=O)c2ccc3noc(-c4ccccc4)c3c2)cs1
InChIInChI=1S/C21H19N3O2S/c1-13(2)21-23-16(12-27-21)11-22-20(25)15-8-9-18-17(10-15)19(26-24-18)14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3,(H,22,25)
InChIKeyULVODPNJHMUOHX-UHFFFAOYSA-N
XLogP5.00
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,4-N-bis[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide
CID 56561374
3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
CID 18110112
3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide
CID 24615547
N-(2-methylsulfonylethyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 60545395
3-(4-methylphenyl)-N-(2-phenylpropyl)-2,1-benzoxazole-5-carboxamide
CID 22575656
4-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728056
3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728060
(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid
CID 97263051
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 51087247
N-(2,2-difluoro-3-hydroxypropyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 86796098
3-phenyl-N'-(pyridine-2-carbonyl)-2,1-benzoxazole-5-carbohydrazide
CID 9033671
3-phenyl-N'-(thiophene-2-carbonyl)-2,1-benzoxazole-5-carbohydrazide
CID 9318764

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide (CID 56558436) is 3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide is CC(C)c1nc(CNC(=O)c2ccc3noc(-c4ccccc4)c3c2)cs1.
What is the InChIKey of 3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide?
The InChIKey is ULVODPNJHMUOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-13(2)21-23-16(12-27-21)11-22-20(25)15-8-9-18-17(10-15)19(26-24-18)14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3,(H,22,25).
What are the key properties of 3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide?
3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 56558436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).