N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide

C22H25FN3O2S+ — CID 7626317

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESCc1cc2nc(N(CC[NH+]3CCOCC3)C(=O)c3cccc(F)c3)sc2cc1C
InChIInChI=1S/C22H24FN3O2S/c1-15-12-19-20(13-16(15)2)29-22(24-19)26(7-6-25-8-10-28-11-9-25)21(27)17-4-3-5-18(23)14-17/h3-5,12-14H,6-11H2,1-2H3/p+1
InChIKeyRFGZYSKJMRBZKH-UHFFFAOYSA-O
MW414.53 g/mol
LogP2.61
Rot. Bonds5

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide (PubChem CID 7626317) has the molecular formula C22H25FN3O2S+ and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
PubChem CID7626317
Molecular FormulaC22H25FN3O2S+
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESCc1cc2nc(N(CC[NH+]3CCOCC3)C(=O)c3cccc(F)c3)sc2cc1C
InChIInChI=1S/C22H24FN3O2S/c1-15-12-19-20(13-16(15)2)29-22(24-19)26(7-6-25-8-10-28-11-9-25)21(27)17-4-3-5-18(23)14-17/h3-5,12-14H,6-11H2,1-2H3/p+1
InChIKeyRFGZYSKJMRBZKH-UHFFFAOYSA-O
XLogP2.61
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide with MolForge

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626312
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622224
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 44928767
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
CID 7622719
N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622230
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-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 8698505
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622408
3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622633
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29073804
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138820
N-[3-(dimethylamino)propyl]-3-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7208614

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide (CID 7626317) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide is Cc1cc2nc(N(CC[NH+]3CCOCC3)C(=O)c3cccc(F)c3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The InChIKey is RFGZYSKJMRBZKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24FN3O2S/c1-15-12-19-20(13-16(15)2)29-22(24-19)26(7-6-25-8-10-28-11-9-25)21(27)17-4-3-5-18(23)14-17/h3-5,12-14H,6-11H2,1-2H3/p+1.
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide has a molecular weight of 414.53 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide is sourced from PubChem (CID 7626317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).