3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide

C25H26ClN3O2S2 — CID 43999856

IUPAC3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)c3sc4ccccc4c3Cl)sc2cc1C
InChIInChI=1S/C25H26ClN3O2S2/c1-16-14-19-21(15-17(16)2)33-25(27-19)29(9-5-8-28-10-12-31-13-11-28)24(30)23-22(26)18-6-3-4-7-20(18)32-23/h3-4,6-7,14-15H,5,8-13H2,1-2H3
InChIKeyJMSDMXRQKSARSA-UHFFFAOYSA-N
MW500.09 g/mol
LogP6.15
Rot. Bonds6

About 3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 43999856) has the molecular formula C25H26ClN3O2S2 and a molecular weight of 500.09 g/mol. Its IUPAC name is 3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID43999856
Molecular FormulaC25H26ClN3O2S2
Molecular Weight500.09 g/mol
Exact Mass499.12
IUPAC Name3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)c3sc4ccccc4c3Cl)sc2cc1C
InChIInChI=1S/C25H26ClN3O2S2/c1-16-14-19-21(15-17(16)2)33-25(27-19)29(9-5-8-28-10-12-31-13-11-28)24(30)23-22(26)18-6-3-4-7-20(18)32-23/h3-4,6-7,14-15H,5,8-13H2,1-2H3
InChIKeyJMSDMXRQKSARSA-UHFFFAOYSA-N
XLogP6.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 29137416
3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 43965432
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073730
4-benzoyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999845
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073752
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 29138423
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 29138774
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29073804
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073992
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073781
3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 41344103
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-oxochromene-2-carboxamide
CID 43997065

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide (CID 43999856) is 3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide is Cc1cc2nc(N(CCCN3CCOCC3)C(=O)c3sc4ccccc4c3Cl)sc2cc1C.
What is the InChIKey of 3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JMSDMXRQKSARSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2S2/c1-16-14-19-21(15-17(16)2)33-25(27-19)29(9-5-8-28-10-12-31-13-11-28)24(30)23-22(26)18-6-3-4-7-20(18)32-23/h3-4,6-7,14-15H,5,8-13H2,1-2H3.
What are the key properties of 3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 500.09 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43999856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).