N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

C30H40N4O4S2 — CID 43999434

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12
InChIInChI=1S/C30H40N4O4S2/c1-21-18-22(2)20-33(19-21)40(36,37)26-10-8-25(9-11-26)29(35)34(13-5-12-32-14-16-38-17-15-32)30-31-27-23(3)6-7-24(4)28(27)39-30/h6-11,21-22H,5,12-20H2,1-4H3
InChIKeyZQMACEORGYWYIP-UHFFFAOYSA-N
MW584.81 g/mol
LogP4.95
Rot. Bonds8

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999434) has the molecular formula C30H40N4O4S2 and a molecular weight of 584.81 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43999434
Molecular FormulaC30H40N4O4S2
Molecular Weight584.81 g/mol
Exact Mass584.25
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12
InChIInChI=1S/C30H40N4O4S2/c1-21-18-22(2)20-33(19-21)40(36,37)26-10-8-25(9-11-26)29(35)34(13-5-12-32-14-16-38-17-15-32)30-31-27-23(3)6-7-24(4)28(27)39-30/h6-11,21-22H,5,12-20H2,1-4H3
InChIKeyZQMACEORGYWYIP-UHFFFAOYSA-N
XLogP4.95
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.81
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999643
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44936593
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072760
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999515
4-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319784
4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999603
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43964287
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29072714
ethyl 4-[4-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-morpholin-4-ylpropyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44936892
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 29073169
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999596
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43999470

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999434) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is ZQMACEORGYWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4S2/c1-21-18-22(2)20-33(19-21)40(36,37)26-10-8-25(9-11-26)29(35)34(13-5-12-32-14-16-38-17-15-32)30-31-27-23(3)6-7-24(4)28(27)39-30/h6-11,21-22H,5,12-20H2,1-4H3.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 584.81 g/mol, XLogP of 4.95, 8 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)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).