N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

C23H28N3O3S+ — CID 7615505

IUPACN-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESCCOc1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H27N3O3S/c1-2-29-19-10-8-18(9-11-19)22(27)26(13-5-12-25-14-16-28-17-15-25)23-24-20-6-3-4-7-21(20)30-23/h3-4,6-11H,2,5,12-17H2,1H3/p+1
InChIKeyYPONHXPBKFVKQS-UHFFFAOYSA-O
MW426.56 g/mol
LogP2.65
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (PubChem CID 7615505) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
PubChem CID7615505
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESCCOc1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H27N3O3S/c1-2-29-19-10-8-18(9-11-19)22(27)26(13-5-12-25-14-16-28-17-15-25)23-24-20-6-3-4-7-21(20)30-23/h3-4,6-11H,2,5,12-17H2,1H3/p+1
InChIKeyYPONHXPBKFVKQS-UHFFFAOYSA-O
XLogP2.65
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615555
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622271
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide
CID 7615509
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622224
N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622230
4-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615533
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44929513
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 41109334
4-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070618
4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071589
N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
CID 7622257
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
CID 7436713

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (CID 7615505) is N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is CCOc1ccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The InChIKey is YPONHXPBKFVKQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-2-29-19-10-8-18(9-11-19)22(27)26(13-5-12-25-14-16-28-17-15-25)23-24-20-6-3-4-7-21(20)30-23/h3-4,6-11H,2,5,12-17H2,1H3/p+1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide has a molecular weight of 426.56 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is sourced from PubChem (CID 7615505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).