4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide

C27H28N6O4S — CID 88968983

About 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide

4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide (PubChem CID 88968983) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide
• PubChem CID: 88968983
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1cc(C(=O)N(C)C)ccc1-n1nc(-c2cccnc2)c2c1-c1sc(NC(=O)CO)nc1CC2
• InChI: InChI=1S/C27H28N6O4S/c1-15(2)37-21-12-16(26(36)32(3)4)7-10-20(21)33-24-18(23(31-33)17-6-5-11-28-13-17)8-9-19-25(24)38-27(29-19)30-22(35)14-34/h5-7,10-13,15,34H,8-9,14H2,1-4H3,(H,29,30,35)
• InChIKey: ANEVCXDVSPIMOO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide?

The IUPAC name of 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide (CID 88968983) is 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide.

What is the SMILES notation for 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide?

The canonical SMILES for 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide is CC(C)Oc1cc(C(=O)N(C)C)ccc1-n1nc(-c2cccnc2)c2c1-c1sc(NC(=O)CO)nc1CC2.

What is the InChIKey of 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide?

The InChIKey is ANEVCXDVSPIMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-15(2)37-21-12-16(26(36)32(3)4)7-10-20(21)33-24-18(23(31-33)17-6-5-11-28-13-17)8-9-19-25(24)38-27(29-19)30-22(35)14-34/h5-7,10-13,15,34H,8-9,14H2,1-4H3,(H,29,30,35).

What are the key properties of 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide?

4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide has a molecular weight of 532.63 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(2-hydroxyacetyl)amino]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N,N-dimethyl-3-propan-2-yloxybenzamide is sourced from PubChem (CID 88968983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).