N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

C27H36N4O5S2 — CID 43959692

IUPACN-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1)c1nc2c(OC)cccc2s1
InChIInChI=1S/C27H36N4O5S2/c1-6-29(7-2)15-16-31(27-28-25-23(35-5)9-8-10-24(25)37-27)26(32)21-11-13-22(14-12-21)38(33,34)30-17-19(3)36-20(4)18-30/h8-14,19-20H,6-7,15-18H2,1-5H3
InChIKeyIBMKDAPOYPWHHG-UHFFFAOYSA-N
MW560.74 g/mol
LogP4.09
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959692) has the molecular formula C27H36N4O5S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID43959692
Molecular FormulaC27H36N4O5S2
Molecular Weight560.74 g/mol
Exact Mass560.21
IUPAC NameN-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1)c1nc2c(OC)cccc2s1
InChIInChI=1S/C27H36N4O5S2/c1-6-29(7-2)15-16-31(27-28-25-23(35-5)9-8-10-24(25)37-27)26(32)21-11-13-22(14-12-21)38(33,34)30-17-19(3)36-20(4)18-30/h8-14,19-20H,6-7,15-18H2,1-5H3
InChIKeyIBMKDAPOYPWHHG-UHFFFAOYSA-N
XLogP4.09
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43959792
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959699
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959758
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
CID 53352792
N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959579
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 43958812
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 94865242
N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925978
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966073
4-[butyl(ethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959716
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43959711
4-[bis(prop-2-enyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959700

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 43959692) is N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1)c1nc2c(OC)cccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is IBMKDAPOYPWHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S2/c1-6-29(7-2)15-16-31(27-28-25-23(35-5)9-8-10-24(25)37-27)26(32)21-11-13-22(14-12-21)38(33,34)30-17-19(3)36-20(4)18-30/h8-14,19-20H,6-7,15-18H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 560.74 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).