N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

C30H32N6O2S2 — CID 155562822

About N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155562822) has the molecular formula C30H32N6O2S2 and a molecular weight of 572.76 g/mol. Its IUPAC name is N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

• Compound Name: N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
• PubChem CID: 155562822
• Molecular Formula: C30H32N6O2S2
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(Cc5ccccc5)c4)ccc3s1)CCNC2
• InChI: InChI=1S/C30H32N6O2S2/c1-38-14-13-31-12-10-27(37)35-30-28(23-9-11-32-17-26(23)40-30)29-34-24-15-21(7-8-25(24)39-29)22-16-33-36(19-22)18-20-5-3-2-4-6-20/h2-8,15-16,19,31-32H,9-14,17-18H2,1H3,(H,35,37)
• InChIKey: QLKUAVDRWWOVHZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?

The IUPAC name of N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155562822) is N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

What is the SMILES notation for N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?

The canonical SMILES for N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(Cc5ccccc5)c4)ccc3s1)CCNC2.

What is the InChIKey of N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?

The InChIKey is QLKUAVDRWWOVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S2/c1-38-14-13-31-12-10-27(37)35-30-28(23-9-11-32-17-26(23)40-30)29-34-24-15-21(7-8-25(24)39-29)22-16-33-36(19-22)18-20-5-3-2-4-6-20/h2-8,15-16,19,31-32H,9-14,17-18H2,1H3,(H,35,37).

What are the key properties of N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?

N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 572.76 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(1-benzylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155562822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).