N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride

C26H33ClN4O5S2 — CID 44935045

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
SMILESCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1.Cl
InChIInChI=1S/C26H32N4O5S2.ClH/c1-20-3-8-23-24(19-20)36-26(27-23)30(10-2-9-28-11-15-34-16-12-28)25(31)21-4-6-22(7-5-21)37(32,33)29-13-17-35-18-14-29;/h3-8,19H,2,9-18H2,1H3;1H
InChIKeyVHFCHMZLPDDPKX-UHFFFAOYSA-N
MW581.16 g/mol
LogP3.42
Rot. Bonds8

About N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride

N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride (PubChem CID 44935045) has the molecular formula C26H33ClN4O5S2 and a molecular weight of 581.16 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
PubChem CID44935045
Molecular FormulaC26H33ClN4O5S2
Molecular Weight581.16 g/mol
Exact Mass580.16
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
SMILESCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1.Cl
InChIInChI=1S/C26H32N4O5S2.ClH/c1-20-3-8-23-24(19-20)36-26(27-23)30(10-2-9-28-11-15-34-16-12-28)25(31)21-4-6-22(7-5-21)37(32,33)29-13-17-35-18-14-29;/h3-8,19H,2,9-18H2,1H3;1H
InChIKeyVHFCHMZLPDDPKX-UHFFFAOYSA-N
XLogP3.42
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.16
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43998812
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44935813
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935829
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959218
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998968
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44934932
4-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998831
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 44917623
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278552
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44947631
3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581736
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43999250

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride (CID 44935045) is N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride is Cc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1.Cl.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The InChIKey is VHFCHMZLPDDPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S2.ClH/c1-20-3-8-23-24(19-20)36-26(27-23)30(10-2-9-28-11-15-34-16-12-28)25(31)21-4-6-22(7-5-21)37(32,33)29-13-17-35-18-14-29;/h3-8,19H,2,9-18H2,1H3;1H.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride has a molecular weight of 581.16 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44935045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).