3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one

C17H21N3O2S — CID 56718916

IUPAC3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one
SMILESCc1nc(C(C)N(C)CCn2c(=O)oc3ccccc32)c(C)s1
InChIInChI=1S/C17H21N3O2S/c1-11(16-12(2)23-13(3)18-16)19(4)9-10-20-14-7-5-6-8-15(14)22-17(20)21/h5-8,11H,9-10H2,1-4H3
InChIKeyIPAPHSKLKUPQFV-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.36
Rot. Bonds5

About 3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one

3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one (PubChem CID 56718916) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one
PubChem CID56718916
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one
SMILESCc1nc(C(C)N(C)CCn2c(=O)oc3ccccc32)c(C)s1
InChIInChI=1S/C17H21N3O2S/c1-11(16-12(2)23-13(3)18-16)19(4)9-10-20-14-7-5-6-8-15(14)22-17(20)21/h5-8,11H,9-10H2,1-4H3
InChIKeyIPAPHSKLKUPQFV-UHFFFAOYSA-N
XLogP3.36
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]ethyl]-1,3-benzoxazol-2-one
CID 56708108
N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 32906627
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55560577
3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one
CID 46573434
N-(2-methyl-1,3-benzothiazol-6-yl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4782954
2-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 34209389
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one
CID 9282371
3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]-N-ethylpropanamide
CID 124855101
N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 50966738
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
3-[2-[[(2R,4R)-1-ethyl-2-methylpiperidin-4-yl]-methylamino]ethyl]-1,3-benzoxazol-2-one
CID 124853601

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one (CID 56718916) is 3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one is Cc1nc(C(C)N(C)CCn2c(=O)oc3ccccc32)c(C)s1.
What is the InChIKey of 3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is IPAPHSKLKUPQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11(16-12(2)23-13(3)18-16)19(4)9-10-20-14-7-5-6-8-15(14)22-17(20)21/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one?
3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 331.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 56718916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).