N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

C25H32N4O5S2 — CID 43964287

IUPACN-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
InChIInChI=1S/C25H32N4O5S2/c1-18-6-11-21(33-4)22-23(18)35-25(26-22)29(13-5-12-27(2)3)24(30)19-7-9-20(10-8-19)36(31,32)28-14-16-34-17-15-28/h6-11H,5,12-17H2,1-4H3
InChIKeyTUOYKAGFVPSANP-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.23
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 43964287) has the molecular formula C25H32N4O5S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID43964287
Molecular FormulaC25H32N4O5S2
Molecular Weight532.69 g/mol
Exact Mass532.18
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
InChIInChI=1S/C25H32N4O5S2/c1-18-6-11-21(33-4)22-23(18)35-25(26-22)29(13-5-12-27(2)3)24(30)19-7-9-20(10-8-19)36(31,32)28-14-16-34-17-15-28/h6-11H,5,12-17H2,1-4H3
InChIKeyTUOYKAGFVPSANP-UHFFFAOYSA-N
XLogP3.23
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43964334
ethyl 4-[4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43964347
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 24892017
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43988182
4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43964325
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931333
4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43964316
ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44938909
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44932418
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999515
4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999603

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (CID 43964287) is N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is TUOYKAGFVPSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S2/c1-18-6-11-21(33-4)22-23(18)35-25(26-22)29(13-5-12-27(2)3)24(30)19-7-9-20(10-8-19)36(31,32)28-14-16-34-17-15-28/h6-11H,5,12-17H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 532.69 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 43964287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).