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

C23H28N3O2S+ — CID 7615509

IUPACN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C23H27N3O2S/c27-22(12-11-19-7-2-1-3-8-19)26(14-6-13-25-15-17-28-18-16-25)23-24-20-9-4-5-10-21(20)29-23/h1-5,7-10H,6,11-18H2/p+1
InChIKeySENIDMFOGMNMOE-UHFFFAOYSA-O
MW410.56 g/mol
LogP2.57
Rot. Bonds8

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

N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide (PubChem CID 7615509) has the molecular formula C23H28N3O2S+ and a molecular weight of 410.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide
PubChem CID7615509
Molecular FormulaC23H28N3O2S+
Molecular Weight410.56 g/mol
Exact Mass410.19
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C23H27N3O2S/c27-22(12-11-19-7-2-1-3-8-19)26(14-6-13-25-15-17-28-18-16-25)23-24-20-9-4-5-10-21(20)29-23/h1-5,7-10H,6,11-18H2/p+1
InChIKeySENIDMFOGMNMOE-UHFFFAOYSA-O
XLogP2.57
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622271
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 7577533
N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615505
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)-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
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 7622738
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride
CID 44933519
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 29069060
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622695
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride
CID 44933274
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615555

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide (CID 7615509) is N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide is O=C(CCc1ccccc1)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide?
The InChIKey is SENIDMFOGMNMOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O2S/c27-22(12-11-19-7-2-1-3-8-19)26(14-6-13-25-15-17-28-18-16-25)23-24-20-9-4-5-10-21(20)29-23/h1-5,7-10H,6,11-18H2/p+1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide?
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide has a molecular weight of 410.56 g/mol, XLogP of 2.57, 8 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)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 7615509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).