3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide

C21H22N2O4S — CID 55719245

IUPAC3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCOCC1CCCO1)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIInChI=1S/C21H22N2O4S/c24-20(10-12-25-14-17-7-4-11-26-17)23-21-22-18-9-8-16(13-19(18)28-21)27-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,22,23,24)
InChIKeyFUGUOALZAUSXGM-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.61
Rot. Bonds8

About 3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide

3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 55719245) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide
PubChem CID55719245
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCOCC1CCCO1)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIInChI=1S/C21H22N2O4S/c24-20(10-12-25-14-17-7-4-11-26-17)23-21-22-18-9-8-16(13-19(18)28-21)27-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,22,23,24)
InChIKeyFUGUOALZAUSXGM-UHFFFAOYSA-N
XLogP4.61
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-phenoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7948419
N-(4-benzyl-5-phenyl-1,3-thiazol-2-yl)-3-(oxolan-2-ylmethoxy)propanamide
CID 55721483
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
N-[4-(4-ethoxyphenoxy)phenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55719612
N-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 78882748
2-[3-[3-(oxolan-2-ylmethoxy)propanoylamino]phenoxy]acetic acid
CID 119224790
3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948379
N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
3-(1H-indol-3-yl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide
CID 7948398
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-phenoxyphenoxy)acetamide
CID 2347857
2-(2-fluorophenoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide
CID 7948442
6-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 75371848

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide (CID 55719245) is 3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide is O=C(CCOCC1CCCO1)Nc1nc2ccc(Oc3ccccc3)cc2s1.
What is the InChIKey of 3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is FUGUOALZAUSXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-20(10-12-25-14-17-7-4-11-26-17)23-21-22-18-9-8-16(13-19(18)28-21)27-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,22,23,24).
What are the key properties of 3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide?
3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 398.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethoxy)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 55719245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).