N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

C24H29N3O5S2 — CID 41223079

About N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 41223079) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
• PubChem CID: 41223079
• Molecular Formula: C24H29N3O5S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.15
• IUPAC Name: N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(OC)ccc21
• InChI: InChI=1S/C24H29N3O5S2/c1-17-5-4-12-26(16-17)34(29,30)20-9-6-18(7-10-20)23(28)25-24-27(13-14-31-2)21-11-8-19(32-3)15-22(21)33-24/h6-11,15,17H,4-5,12-14,16H2,1-3H3/b25-24-/t17-/m0/s1
• InChIKey: HDLYAUBRLVPFIC-QXXHGPKRSA-N
• XLogP: 3.52
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?

The IUPAC name of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 41223079) is N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

What is the SMILES notation for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?

The canonical SMILES for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(OC)ccc21.

What is the InChIKey of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?

The InChIKey is HDLYAUBRLVPFIC-QXXHGPKRSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-17-5-4-12-26(16-17)34(29,30)20-9-6-18(7-10-20)23(28)25-24-27(13-14-31-2)21-11-8-19(32-3)15-22(21)33-24/h6-11,15,17H,4-5,12-14,16H2,1-3H3/b25-24-/t17-/m0/s1.

What are the key properties of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?

N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 503.65 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 41223079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).