N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide

C32H34N4O5S2 — CID 3617443

About N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide

N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide (PubChem CID 3617443) has the molecular formula C32H34N4O5S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide
• PubChem CID: 3617443
• Molecular Formula: C32H34N4O5S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.20
• IUPAC Name: N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide
• SMILES: COc1ccc(CCNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCCCC4)cc3s2)cc1OC
• InChI: InChI=1S/C32H34N4O5S2/c1-40-26-13-10-21(18-27(26)41-2)14-15-33-29(37)20-42-32-35-25-12-11-22(19-28(25)43-32)34-30(38)23-8-4-5-9-24(23)31(39)36-16-6-3-7-17-36/h4-5,8-13,18-19H,3,6-7,14-17,20H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: KPWOZPTZLQLYLD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide?

The IUPAC name of N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide (CID 3617443) is N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide.

What is the SMILES notation for N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide?

The canonical SMILES for N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide is COc1ccc(CCNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCCCC4)cc3s2)cc1OC.

What is the InChIKey of N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide?

The InChIKey is KPWOZPTZLQLYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5S2/c1-40-26-13-10-21(18-27(26)41-2)14-15-33-29(37)20-42-32-35-25-12-11-22(19-28(25)43-32)34-30(38)23-8-4-5-9-24(23)31(39)36-16-6-3-7-17-36/h4-5,8-13,18-19H,3,6-7,14-17,20H2,1-2H3,(H,33,37)(H,34,38).

What are the key properties of N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide?

N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide has a molecular weight of 618.78 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(piperidine-1-carbonyl)benzamide is sourced from PubChem (CID 3617443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).