4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C27H30N4O4S — CID 16945669

About 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 16945669) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 16945669
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
• InChI: InChI=1S/C27H30N4O4S/c1-34-20-11-9-18(10-12-20)25(32)29-27-28-24-22(7-4-8-23(24)36-27)26(33)31-15-13-30(14-16-31)19-5-3-6-21(17-19)35-2/h3,5-6,9-12,17,22H,4,7-8,13-16H2,1-2H3,(H,28,29,32)
• InChIKey: VARNEJNUPIFUEN-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 16945669) is 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)N2CCN(c3cccc(OC)c3)CC2)cc1.

What is the InChIKey of 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is VARNEJNUPIFUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-34-20-11-9-18(10-12-20)25(32)29-27-28-24-22(7-4-8-23(24)36-27)26(33)31-15-13-30(14-16-31)19-5-3-6-21(17-19)35-2/h3,5-6,9-12,17,22H,4,7-8,13-16H2,1-2H3,(H,28,29,32).

What are the key properties of 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 506.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 16945669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).