2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide

C35H30N6O3S2 — CID 59447611

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 59447611) has the molecular formula C35H30N6O3S2 and a molecular weight of 646.80 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 59447611
• Molecular Formula: C35H30N6O3S2
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.18
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)Nc3cccnc3)c(CCCOc3ccccc3)s1)CC2
• InChI: InChI=1S/C35H30N6O3S2/c42-32(40-34-38-28-14-4-5-15-29(28)45-34)26-13-6-9-23-17-19-41(22-27(23)26)35-39-31(33(43)37-24-10-7-18-36-21-24)30(46-35)16-8-20-44-25-11-2-1-3-12-25/h1-7,9-15,18,21H,8,16-17,19-20,22H2,(H,37,43)(H,38,40,42)
• InChIKey: OIBXADKUXVOPPC-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
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 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 59447611) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)Nc3cccnc3)c(CCCOc3ccccc3)s1)CC2.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?

The InChIKey is OIBXADKUXVOPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O3S2/c42-32(40-34-38-28-14-4-5-15-29(28)45-34)26-13-6-9-23-17-19-41(22-27(23)26)35-39-31(33(43)37-24-10-7-18-36-21-24)30(46-35)16-8-20-44-25-11-2-1-3-12-25/h1-7,9-15,18,21H,8,16-17,19-20,22H2,(H,37,43)(H,38,40,42).

What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 646.80 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-phenoxypropyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59447611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).