N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

C27H35ClN4O5S2 — CID 44936593

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.Cl
InChIInChI=1S/C27H34N4O5S2.ClH/c1-20-6-11-23(35-2)24-25(20)37-27(28-24)31(15-5-12-29-16-18-36-19-17-29)26(32)21-7-9-22(10-8-21)38(33,34)30-13-3-4-14-30;/h6-11H,3-5,12-19H2,1-2H3;1H
InChIKeyIQZNAUIBEISZEJ-UHFFFAOYSA-N
MW595.19 g/mol
LogP4.19
Rot. Bonds9

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (PubChem CID 44936593) has the molecular formula C27H35ClN4O5S2 and a molecular weight of 595.19 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
PubChem CID44936593
Molecular FormulaC27H35ClN4O5S2
Molecular Weight595.19 g/mol
Exact Mass594.17
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.Cl
InChIInChI=1S/C27H34N4O5S2.ClH/c1-20-6-11-23(35-2)24-25(20)37-27(28-24)31(15-5-12-29-16-18-36-19-17-29)26(32)21-7-9-22(10-8-21)38(33,34)30-13-3-4-14-30;/h6-11H,3-5,12-19H2,1-2H3;1H
InChIKeyIQZNAUIBEISZEJ-UHFFFAOYSA-N
XLogP4.19
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.19
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43964287
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
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999596
4-cyano-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581885
4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936656
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899786
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43964334
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999506
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
CID 43999597
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-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44934932

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (CID 44936593) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.Cl.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The InChIKey is IQZNAUIBEISZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S2.ClH/c1-20-6-11-23(35-2)24-25(20)37-27(28-24)31(15-5-12-29-16-18-36-19-17-29)26(32)21-7-9-22(10-8-21)38(33,34)30-13-3-4-14-30;/h6-11H,3-5,12-19H2,1-2H3;1H.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride has a molecular weight of 595.19 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44936593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).