2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide

C19H20Cl2N4O2S2 — CID 44896713

About 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide

2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide (PubChem CID 44896713) has the molecular formula C19H20Cl2N4O2S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
• PubChem CID: 44896713
• Molecular Formula: C19H20Cl2N4O2S2
• Molecular Weight: 471.44 g/mol
• Exact Mass: 470.04
• IUPAC Name: 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
• SMILES: COc1cccc2sc(N3CCN(CCNC(=O)c4cc(Cl)sc4Cl)CC3)nc12
• InChI: InChI=1S/C19H20Cl2N4O2S2/c1-27-13-3-2-4-14-16(13)23-19(28-14)25-9-7-24(8-10-25)6-5-22-18(26)12-11-15(20)29-17(12)21/h2-4,11H,5-10H2,1H3,(H,22,26)
• InChIKey: CMJVVUDZJQEQFY-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.44
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide (CID 44896713) is 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide.

What is the SMILES notation for 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide?

The canonical SMILES for 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide is COc1cccc2sc(N3CCN(CCNC(=O)c4cc(Cl)sc4Cl)CC3)nc12.

What is the InChIKey of 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide?

The InChIKey is CMJVVUDZJQEQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2S2/c1-27-13-3-2-4-14-16(13)23-19(28-14)25-9-7-24(8-10-25)6-5-22-18(26)12-11-15(20)29-17(12)21/h2-4,11H,5-10H2,1H3,(H,22,26).

What are the key properties of 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide?

2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 44896713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).