N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

C27H37ClN4O5S2 — CID 44930805

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2cc1OC.Cl
InChIInChI=1S/C27H36N4O5S2.ClH/c1-19-11-15-30(16-12-19)38(33,34)21-9-7-20(8-10-21)26(32)31(14-6-13-29(2)3)27-28-22-17-23(35-4)24(36-5)18-25(22)37-27;/h7-10,17-19H,6,11-16H2,1-5H3;1H
InChIKeyYUCFSMPRXBHCIC-UHFFFAOYSA-N
MW597.20 g/mol
LogP4.75
Rot. Bonds10

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 44930805) has the molecular formula C27H37ClN4O5S2 and a molecular weight of 597.20 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
PubChem CID44930805
Molecular FormulaC27H37ClN4O5S2
Molecular Weight597.20 g/mol
Exact Mass596.19
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2cc1OC.Cl
InChIInChI=1S/C27H36N4O5S2.ClH/c1-19-11-15-30(16-12-19)38(33,34)21-9-7-20(8-10-21)26(32)31(14-6-13-29(2)3)27-28-22-17-23(35-4)24(36-5)18-25(22)37-27;/h7-10,17-19H,6,11-16H2,1-5H3;1H
InChIKeyYUCFSMPRXBHCIC-UHFFFAOYSA-N
XLogP4.75
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.20
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44930775
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43965448
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41027105
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
CID 44930776
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958880
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44923281
4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 24892015
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44938617
4-[cyclohexyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 24892016
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 24892586
4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44930767
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930257

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (CID 44930805) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2cc1OC.Cl.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The InChIKey is YUCFSMPRXBHCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S2.ClH/c1-19-11-15-30(16-12-19)38(33,34)21-9-7-20(8-10-21)26(32)31(14-6-13-29(2)3)27-28-22-17-23(35-4)24(36-5)18-25(22)37-27;/h7-10,17-19H,6,11-16H2,1-5H3;1H.
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 597.20 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44930805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).