N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide

C26H33N3O4S2 — CID 43999470

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(CCCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C26H33N3O4S2/c1-19-5-9-22(10-6-19)35(31,32)18-11-23(30)29(13-4-12-28-14-16-33-17-15-28)26-27-24-20(2)7-8-21(3)25(24)34-26/h5-10H,4,11-18H2,1-3H3
InChIKeyBZFCKBJKXSFGED-UHFFFAOYSA-N
MW515.70 g/mol
LogP4.14
Rot. Bonds9

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 43999470) has the molecular formula C26H33N3O4S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID43999470
Molecular FormulaC26H33N3O4S2
Molecular Weight515.70 g/mol
Exact Mass515.19
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(CCCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C26H33N3O4S2/c1-19-5-9-22(10-6-19)35(31,32)18-11-23(30)29(13-4-12-28-14-16-33-17-15-28)26-27-24-20(2)7-8-21(3)25(24)34-26/h5-10H,4,11-18H2,1-3H3
InChIKeyBZFCKBJKXSFGED-UHFFFAOYSA-N
XLogP4.14
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138449
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29072714
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)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998957
3-(benzenesulfonyl)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932660
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29072717
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138448
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 29151496
3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998759
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44932379
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999434
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide
CID 29072657

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide (CID 43999470) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide is Cc1ccc(S(=O)(=O)CCC(=O)N(CCCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)cc1.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is BZFCKBJKXSFGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S2/c1-19-5-9-22(10-6-19)35(31,32)18-11-23(30)29(13-4-12-28-14-16-33-17-15-28)26-27-24-20(2)7-8-21(3)25(24)34-26/h5-10H,4,11-18H2,1-3H3.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 515.70 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 43999470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).