N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide

C24H28ClN3O2S2 — CID 43963282

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide
SMILESCc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3cccc(SC(C)C)c3)nc12
InChIInChI=1S/C24H28ClN3O2S2/c1-16(2)31-20-6-4-5-18(14-20)23(29)28(8-7-27-9-11-30-12-10-27)24-26-22-17(3)13-19(25)15-21(22)32-24/h4-6,13-16H,7-12H2,1-3H3
InChIKeyRCIUJGRGTNEWLQ-UHFFFAOYSA-N
MW490.09 g/mol
LogP5.74
Rot. Bonds7

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide (PubChem CID 43963282) has the molecular formula C24H28ClN3O2S2 and a molecular weight of 490.09 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide
PubChem CID43963282
Molecular FormulaC24H28ClN3O2S2
Molecular Weight490.09 g/mol
Exact Mass489.13
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide
SMILESCc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3cccc(SC(C)C)c3)nc12
InChIInChI=1S/C24H28ClN3O2S2/c1-16(2)31-20-6-4-5-18(14-20)23(29)28(8-7-27-9-11-30-12-10-27)24-26-22-17(3)13-19(25)15-21(22)32-24/h4-6,13-16H,7-12H2,1-3H3
InChIKeyRCIUJGRGTNEWLQ-UHFFFAOYSA-N
XLogP5.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.09
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29159393
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29159895
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29159631
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44903419
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44929360
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide
CID 43963235
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29159639
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44929342
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138104
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
CID 44932559
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 43963222

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide (CID 43963282) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide is Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3cccc(SC(C)C)c3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide?
The InChIKey is RCIUJGRGTNEWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S2/c1-16(2)31-20-6-4-5-18(14-20)23(29)28(8-7-27-9-11-30-12-10-27)24-26-22-17(3)13-19(25)15-21(22)32-24/h4-6,13-16H,7-12H2,1-3H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide has a molecular weight of 490.09 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 43963282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).