N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C35H38N6O2S — CID 167520769

About N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167520769) has the molecular formula C35H38N6O2S and a molecular weight of 606.80 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 167520769
• Molecular Formula: C35H38N6O2S
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.28
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(C)C)cnn1CC1CCOCC1
• InChI: InChI=1S/C35H38N6O2S/c1-22(2)33-26(28-19-36-41(23(28)3)20-24-14-17-43-18-15-24)11-12-32(38-33)40-16-13-25-7-6-8-27(29(25)21-40)34(42)39-35-37-30-9-4-5-10-31(30)44-35/h4-12,19,22,24H,13-18,20-21H2,1-3H3,(H,37,39,42)
• InChIKey: RYGGVONUIFHHGI-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167520769) is N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(C)C)cnn1CC1CCOCC1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is RYGGVONUIFHHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O2S/c1-22(2)33-26(28-19-36-41(23(28)3)20-24-14-17-43-18-15-24)11-12-32(38-33)40-16-13-25-7-6-8-27(29(25)21-40)34(42)39-35-37-30-9-4-5-10-31(30)44-35/h4-12,19,22,24H,13-18,20-21H2,1-3H3,(H,37,39,42).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 606.80 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[5-[5-methyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167520769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).