N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide

C27H26FN3O3S — CID 29071594

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide
SMILESO=C(c1cccc(Oc2ccccc2)c1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C27H26FN3O3S/c28-21-10-11-24-25(19-21)35-27(29-24)31(13-5-12-30-14-16-33-17-15-30)26(32)20-6-4-9-23(18-20)34-22-7-2-1-3-8-22/h1-4,6-11,18-19H,5,12-17H2
InChIKeyBCDBJPKUXMPXMB-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.60
Rot. Bonds8

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide (PubChem CID 29071594) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide
PubChem CID29071594
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide
SMILESO=C(c1cccc(Oc2ccccc2)c1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C27H26FN3O3S/c28-21-10-11-24-25(19-21)35-27(29-24)31(13-5-12-30-14-16-33-17-15-30)26(32)20-6-4-9-23(18-20)34-22-7-2-1-3-8-22/h1-4,6-11,18-19H,5,12-17H2
InChIKeyBCDBJPKUXMPXMB-UHFFFAOYSA-N
XLogP5.60
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071477
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxybenzamide;hydrochloride
CID 44935755
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29071519
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935685
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581814
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18581801
4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071589
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide
CID 43998630
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride
CID 44947948
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999114
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071679

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide (CID 29071594) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide is O=C(c1cccc(Oc2ccccc2)c1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide?
The InChIKey is BCDBJPKUXMPXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c28-21-10-11-24-25(19-21)35-27(29-24)31(13-5-12-30-14-16-33-17-15-30)26(32)20-6-4-9-23(18-20)34-22-7-2-1-3-8-22/h1-4,6-11,18-19H,5,12-17H2.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide has a molecular weight of 491.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenoxybenzamide is sourced from PubChem (CID 29071594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).