N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide

C21H19N3O3S — CID 131649487

IUPACN-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESCCC(CO)NC(=O)c1cnc(-c2noc3cc(-c4ccccc4)ccc23)s1
InChIInChI=1S/C21H19N3O3S/c1-2-15(12-25)23-20(26)18-11-22-21(28-18)19-16-9-8-14(10-17(16)27-24-19)13-6-4-3-5-7-13/h3-11,15,25H,2,12H2,1H3,(H,23,26)
InChIKeyQZKLENQBDBCAAM-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.12
Rot. Bonds6

About N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide

N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 131649487) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
PubChem CID131649487
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESCCC(CO)NC(=O)c1cnc(-c2noc3cc(-c4ccccc4)ccc23)s1
InChIInChI=1S/C21H19N3O3S/c1-2-15(12-25)23-20(26)18-11-22-21(28-18)19-16-9-8-14(10-17(16)27-24-19)13-6-4-3-5-7-13/h3-11,15,25H,2,12H2,1H3,(H,23,26)
InChIKeyQZKLENQBDBCAAM-UHFFFAOYSA-N
XLogP4.12
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylbutyl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446524
ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate
CID 141302869
N-butyl-N-methyl-2-(6-pyridin-4-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446548
N-(1-hydroxybutan-2-yl)-3-phenyl-1,2-oxazole-5-carboxamide
CID 43428096
[2-[6-(2-methylphenyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 97446662
N-(1-aminohexan-2-yl)-2-phenyl-1,3-thiazole-5-carboxamide
CID 119668466
2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-N-butyl-N-methyl-1,3-thiazole-5-carboxamide
CID 97446578
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43418024
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
1-(1-hydroxybutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 110923403
N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide
CID 97446604

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide (CID 131649487) is N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide is CCC(CO)NC(=O)c1cnc(-c2noc3cc(-c4ccccc4)ccc23)s1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is QZKLENQBDBCAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-2-15(12-25)23-20(26)18-11-22-21(28-18)19-16-9-8-14(10-17(16)27-24-19)13-6-4-3-5-7-13/h3-11,15,25H,2,12H2,1H3,(H,23,26).
What are the key properties of N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-2-(6-phenyl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 131649487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).