N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide

C26H26N6O6S2 — CID 177114459

About N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 177114459) has the molecular formula C26H26N6O6S2 and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 177114459
• Molecular Formula: C26H26N6O6S2
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.14
• IUPAC Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: COc1cc2c(NS(=O)(=O)c3c(OC)cc(-c4csc(C)n4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C26H26N6O6S2/c1-13-27-19(12-39-13)15-7-22(36-3)25(23(8-15)37-4)40(33,34)32-26-16-9-21(35-2)18(10-20(16)38-31-26)28-24-11-17(29-30-24)14-5-6-14/h7-12,14H,5-6H2,1-4H3,(H,31,32)(H2,28,29,30)
• InChIKey: QBQQDAMMGOWRPS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 153.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide (CID 177114459) is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide.

What is the SMILES notation for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?

The canonical SMILES for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cc(-c4csc(C)n4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is QBQQDAMMGOWRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O6S2/c1-13-27-19(12-39-13)15-7-22(36-3)25(23(8-15)37-4)40(33,34)32-26-16-9-21(35-2)18(10-20(16)38-31-26)28-24-11-17(29-30-24)14-5-6-14/h7-12,14H,5-6H2,1-4H3,(H,31,32)(H2,28,29,30).

What are the key properties of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 582.66 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 177114459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).