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

C25H20ClN3OS2 — CID 43965766

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

3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 43965766) has the molecular formula C25H20ClN3OS2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 43965766
• Molecular Formula: C25H20ClN3OS2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.07
• IUPAC Name: 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
• SMILES: CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3sc4ccccc4c3Cl)nc12
• InChI: InChI=1S/C25H20ClN3OS2/c1-15(2)17-9-5-11-20-22(17)28-25(32-20)29(14-16-7-6-12-27-13-16)24(30)23-21(26)18-8-3-4-10-19(18)31-23/h3-13,15H,14H2,1-2H3
• InChIKey: XTRUYXQLLFXAEN-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.04
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 43965766) is 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3sc4ccccc4c3Cl)nc12.

What is the InChIKey of 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

The InChIKey is XTRUYXQLLFXAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3OS2/c1-15(2)17-9-5-11-20-22(17)28-25(32-20)29(14-16-7-6-12-27-13-16)24(30)23-21(26)18-8-3-4-10-19(18)31-23/h3-13,15H,14H2,1-2H3.

What are the key properties of 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?

3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 478.04 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43965766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).