3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one

C20H21N3O3S — CID 166213279

IUPAC3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one
SMILESCN(C)CCn1c(=O)oc2ccc(NCc3cc(O)c4ccsc4c3)cc21
InChIInChI=1S/C20H21N3O3S/c1-22(2)6-7-23-16-11-14(3-4-18(16)26-20(23)25)21-12-13-9-17(24)15-5-8-27-19(15)10-13/h3-5,8-11,21,24H,6-7,12H2,1-2H3
InChIKeyBLNYUGFNMDBUFY-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.69
Rot. Bonds6

About 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one

3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one (PubChem CID 166213279) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one
PubChem CID166213279
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one
SMILESCN(C)CCn1c(=O)oc2ccc(NCc3cc(O)c4ccsc4c3)cc21
InChIInChI=1S/C20H21N3O3S/c1-22(2)6-7-23-16-11-14(3-4-18(16)26-20(23)25)21-12-13-9-17(24)15-5-8-27-19(15)10-13/h3-5,8-11,21,24H,6-7,12H2,1-2H3
InChIKeyBLNYUGFNMDBUFY-UHFFFAOYSA-N
XLogP3.69
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one
CID 166202142
2-amino-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-phenylpropanamide
CID 120596188
2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide
CID 120645695
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(1-hydroxycyclopentyl)acetamide
CID 111432562
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119869141
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(4-fluorophenoxy)acetamide
CID 51128831
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide
CID 167894387
1-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-3-pyridin-2-ylurea
CID 51099669
(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide
CID 120634766
2-amino-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120799357
(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634765
4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride
CID 120940470

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one (CID 166213279) is 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one is CN(C)CCn1c(=O)oc2ccc(NCc3cc(O)c4ccsc4c3)cc21.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one?
The InChIKey is BLNYUGFNMDBUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-22(2)6-7-23-16-11-14(3-4-18(16)26-20(23)25)21-12-13-9-17(24)15-5-8-27-19(15)10-13/h3-5,8-11,21,24H,6-7,12H2,1-2H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one?
3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one has a molecular weight of 383.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-5-[(4-hydroxy-1-benzothiophen-6-yl)methylamino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 166213279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).