3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

C24H18ClN3OS2 — CID 41056330

IUPAC3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3sc4ccccc4c3Cl)nc12
InChIInChI=1S/C24H18ClN3OS2/c1-14-10-11-15(2)21-20(14)27-24(31-21)28(13-16-7-5-6-12-26-16)23(29)22-19(25)17-8-3-4-9-18(17)30-22/h3-12H,13H2,1-2H3
InChIKeyPKTULMBJFHAOOZ-UHFFFAOYSA-N
MW464.02 g/mol
LogP7.02
Rot. Bonds4

About 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 41056330) has the molecular formula C24H18ClN3OS2 and a molecular weight of 464.02 g/mol. Its IUPAC name is 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID41056330
Molecular FormulaC24H18ClN3OS2
Molecular Weight464.02 g/mol
Exact Mass463.06
IUPAC Name3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3sc4ccccc4c3Cl)nc12
InChIInChI=1S/C24H18ClN3OS2/c1-14-10-11-15(2)21-20(14)27-24(31-21)28(13-16-7-5-6-12-26-16)23(29)22-19(25)17-8-3-4-9-18(17)30-22/h3-12H,13H2,1-2H3
InChIKeyPKTULMBJFHAOOZ-UHFFFAOYSA-N
XLogP7.02
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.02
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40699773
3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 71115988
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-2-ylmethyl)acetamide
CID 41056354
2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056313
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519391
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 29138423
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 41180076
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40699777
3-chloro-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30711109
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-2-ylmethyl)acetamide
CID 41056541
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519389
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 41055349

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 41056330) is 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3sc4ccccc4c3Cl)nc12.
What is the InChIKey of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is PKTULMBJFHAOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3OS2/c1-14-10-11-15(2)21-20(14)27-24(31-21)28(13-16-7-5-6-12-26-16)23(29)22-19(25)17-8-3-4-9-18(17)30-22/h3-12H,13H2,1-2H3.
What are the key properties of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 464.02 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41056330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).