N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide

C25H31N3O5S2 — CID 43998957

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C25H31N3O5S2/c1-19-4-7-21(8-5-19)35(30,31)17-10-24(29)28(12-3-11-27-13-15-33-16-14-27)25-26-22-9-6-20(32-2)18-23(22)34-25/h4-9,18H,3,10-17H2,1-2H3
InChIKeyJVLAQPTXPHNSEC-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.53
Rot. Bonds10

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 43998957) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID43998957
Molecular FormulaC25H31N3O5S2
Molecular Weight517.67 g/mol
Exact Mass517.17
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C25H31N3O5S2/c1-19-4-7-21(8-5-19)35(30,31)17-10-24(29)28(12-3-11-27-13-15-33-16-14-27)25-26-22-9-6-20(32-2)18-23(22)34-25/h4-9,18H,3,10-17H2,1-2H3
InChIKeyJVLAQPTXPHNSEC-UHFFFAOYSA-N
XLogP3.53
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44899699
2-(2,4-dimethylphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44935397
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43999293
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997703
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43999470
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899683
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride
CID 121046619
3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947976
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 16955820
2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29199737
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947981
3-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 43963535

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide (CID 43998957) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide is COc1ccc2nc(N(CCCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccc(C)cc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is JVLAQPTXPHNSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-19-4-7-21(8-5-19)35(30,31)17-10-24(29)28(12-3-11-27-13-15-33-16-14-27)25-26-22-9-6-20(32-2)18-23(22)34-25/h4-9,18H,3,10-17H2,1-2H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 517.67 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 43998957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).