N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride

C24H31ClN4O5S2 — CID 44990477

IUPACN-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)NCCN2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)c1.Cl
InChIInChI=1S/C24H30N4O5S2.ClH/c1-4-35(30,31)18-7-5-6-17(16-18)23(29)25-10-11-27-12-14-28(15-13-27)24-26-21-19(32-2)8-9-20(33-3)22(21)34-24;/h5-9,16H,4,10-15H2,1-3H3,(H,25,29);1H
InChIKeyOHTPGWRZLLZSAJ-UHFFFAOYSA-N
MW555.12 g/mol
LogP3.08
Rot. Bonds9

About N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride

N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride (PubChem CID 44990477) has the molecular formula C24H31ClN4O5S2 and a molecular weight of 555.12 g/mol. Its IUPAC name is N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride
PubChem CID44990477
Molecular FormulaC24H31ClN4O5S2
Molecular Weight555.12 g/mol
Exact Mass554.14
IUPAC NameN-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)NCCN2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)c1.Cl
InChIInChI=1S/C24H30N4O5S2.ClH/c1-4-35(30,31)18-7-5-6-17(16-18)23(29)25-10-11-27-12-14-28(15-13-27)24-26-21-19(32-2)8-9-20(33-3)22(21)34-24;/h5-9,16H,4,10-15H2,1-3H3,(H,25,29);1H
InChIKeyOHTPGWRZLLZSAJ-UHFFFAOYSA-N
XLogP3.08
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.12
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121042274
(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41044349
4-(dibutylsulfamoyl)-N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121039073
N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045562
3,5-dimethoxy-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897423
N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-propan-2-yloxybenzamide
CID 44897373
2,3-dimethoxy-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44897503
3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121042257
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042681
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
CID 43981199
3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041880
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44896851

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride (CID 44990477) is N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride is CCS(=O)(=O)c1cccc(C(=O)NCCN2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)c1.Cl.
What is the InChIKey of N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is OHTPGWRZLLZSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S2.ClH/c1-4-35(30,31)18-7-5-6-17(16-18)23(29)25-10-11-27-12-14-28(15-13-27)24-26-21-19(32-2)8-9-20(33-3)22(21)34-24;/h5-9,16H,4,10-15H2,1-3H3,(H,25,29);1H.
What are the key properties of N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride?
N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 555.12 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44990477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).