N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

C23H26ClN3O4S2 — CID 29071436

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C23H26ClN3O4S2/c1-2-33(29,30)19-6-3-5-17(15-19)22(28)27(10-4-9-26-11-13-31-14-12-26)23-25-20-8-7-18(24)16-21(20)32-23/h3,5-8,15-16H,2,4,9-14H2,1H3
InChIKeyFAGBCWQCMXYCAF-UHFFFAOYSA-N
MW508.07 g/mol
LogP4.11
Rot. Bonds8

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29071436) has the molecular formula C23H26ClN3O4S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID29071436
Molecular FormulaC23H26ClN3O4S2
Molecular Weight508.07 g/mol
Exact Mass507.11
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Cl)cc3s2)c1
InChIInChI=1S/C23H26ClN3O4S2/c1-2-33(29,30)19-6-3-5-17(15-19)22(28)27(10-4-9-26-11-13-31-14-12-26)23-25-20-8-7-18(24)16-21(20)32-23/h3,5-8,15-16H,2,4,9-14H2,1H3
InChIKeyFAGBCWQCMXYCAF-UHFFFAOYSA-N
XLogP4.11
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.07
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071438
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 25305370
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138820
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 29071236
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581814
N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583107
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138104
N-(6-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622683
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935802
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583071
N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138107
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999062

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 29071436) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is CCS(=O)(=O)c1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Cl)cc3s2)c1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is FAGBCWQCMXYCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S2/c1-2-33(29,30)19-6-3-5-17(15-19)22(28)27(10-4-9-26-11-13-31-14-12-26)23-25-20-8-7-18(24)16-21(20)32-23/h3,5-8,15-16H,2,4,9-14H2,1H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 508.07 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29071436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).