N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide

C21H19N3O3S — CID 110351082

IUPACN-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1
InChIInChI=1S/C21H19N3O3S/c25-19(9-6-14-4-2-1-3-5-14)22-11-10-20-23-17(13-28-20)15-7-8-16-18(12-15)27-21(26)24-16/h1-5,7-8,12-13H,6,9-11H2,(H,22,25)(H,24,26)
InChIKeyBWKJEHVGMDFGBY-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.54
Rot. Bonds7

About N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide

N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide (PubChem CID 110351082) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide
PubChem CID110351082
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1
InChIInChI=1S/C21H19N3O3S/c25-19(9-6-14-4-2-1-3-5-14)22-11-10-20-23-17(13-28-20)15-7-8-16-18(12-15)27-21(26)24-16/h1-5,7-8,12-13H,6,9-11H2,(H,22,25)(H,24,26)
InChIKeyBWKJEHVGMDFGBY-UHFFFAOYSA-N
XLogP3.54
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylurea
CID 110351085
N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]cyclohexanecarboxamide
CID 110351062
3-methoxy-N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 110351076
3-methyl-N-[[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]methyl]butanamide
CID 110350957
5-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 98033764
6-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 84567419
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 25386042
6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 17456976
3-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]propanamide
CID 110318189
N-[(2-oxo-1H-quinolin-3-yl)methyl]-3-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 110608858
3-(dimethylamino)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 110442461
3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 51593466

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide (CID 110351082) is N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1.
What is the InChIKey of N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide?
The InChIKey is BWKJEHVGMDFGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-19(9-6-14-4-2-1-3-5-14)22-11-10-20-23-17(13-28-20)15-7-8-16-18(12-15)27-21(26)24-16/h1-5,7-8,12-13H,6,9-11H2,(H,22,25)(H,24,26).
What are the key properties of N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide?
N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide has a molecular weight of 393.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 110351082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).