N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide

C21H24N3O2S+ — CID 7622224

IUPACN-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESCc1cccc(C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3s2)c1
InChIInChI=1S/C21H23N3O2S/c1-16-5-4-6-17(15-16)20(25)24(10-9-23-11-13-26-14-12-23)21-22-18-7-2-3-8-19(18)27-21/h2-8,15H,9-14H2,1H3/p+1
InChIKeyFBNNXBFOZXJAME-UHFFFAOYSA-O
MW382.51 g/mol
LogP2.17
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide

N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide (PubChem CID 7622224) has the molecular formula C21H24N3O2S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
PubChem CID7622224
Molecular FormulaC21H24N3O2S+
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILESCc1cccc(C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3s2)c1
InChIInChI=1S/C21H23N3O2S/c1-16-5-4-6-17(15-16)20(25)24(10-9-23-11-13-26-14-12-23)21-22-18-7-2-3-8-19(18)27-21/h2-8,15H,9-14H2,1H3/p+1
InChIKeyFBNNXBFOZXJAME-UHFFFAOYSA-O
XLogP2.17
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622230
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622225
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622408
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7626317
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622271
N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
CID 7622257
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)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615505
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 8698505
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
CID 7436713
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4158775
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 8698536

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide (CID 7622224) is N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide is Cc1cccc(C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
The InChIKey is FBNNXBFOZXJAME-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O2S/c1-16-5-4-6-17(15-16)20(25)24(10-9-23-11-13-26-14-12-23)21-22-18-7-2-3-8-19(18)27-21/h2-8,15H,9-14H2,1H3/p+1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide has a molecular weight of 382.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide is sourced from PubChem (CID 7622224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).