N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride

C22H27ClFN3OS — CID 44928767

IUPACN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc(F)c1)c1nc2cc(C)c(C)cc2s1.Cl
InChIInChI=1S/C22H26FN3OS.ClH/c1-5-25(6-2)10-11-26(21(27)17-8-7-9-18(23)14-17)22-24-19-12-15(3)16(4)13-20(19)28-22;/h7-9,12-14H,5-6,10-11H2,1-4H3;1H
InChIKeyVLIQNXJACQIBTP-UHFFFAOYSA-N
MW436.00 g/mol
LogP5.46
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride (PubChem CID 44928767) has the molecular formula C22H27ClFN3OS and a molecular weight of 436.00 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
PubChem CID44928767
Molecular FormulaC22H27ClFN3OS
Molecular Weight436.00 g/mol
Exact Mass435.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc(F)c1)c1nc2cc(C)c(C)cc2s1.Cl
InChIInChI=1S/C22H26FN3OS.ClH/c1-5-25(6-2)10-11-26(21(27)17-8-7-9-18(23)14-17)22-24-19-12-15(3)16(4)13-20(19)28-22;/h7-9,12-14H,5-6,10-11H2,1-4H3;1H
InChIKeyVLIQNXJACQIBTP-UHFFFAOYSA-N
XLogP5.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 44925651
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-fluorobenzamide
CID 7294738
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 41016571
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 18563937
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 44928835
N-[2-(diethylamino)ethyl]-4-(dimethylamino)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7525178
N-[2-(diethylamino)ethyl]-3-fluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511642
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44925316
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 24761859
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626317
4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43962933
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride (CID 44928767) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc(F)c1)c1nc2cc(C)c(C)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
The InChIKey is VLIQNXJACQIBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS.ClH/c1-5-25(6-2)10-11-26(21(27)17-8-7-9-18(23)14-17)22-24-19-12-15(3)16(4)13-20(19)28-22;/h7-9,12-14H,5-6,10-11H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride has a molecular weight of 436.00 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride is sourced from PubChem (CID 44928767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).