N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine

C28H29N5O3S — CID 176960266

About N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine

N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine (PubChem CID 176960266) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine
• PubChem CID: 176960266
• Molecular Formula: C28H29N5O3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.20
• IUPAC Name: N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine
• SMILES: C=C(C#CC)N1Cc2cn(Cc3cc(OC)c4c(NSc5cc(CC)ccc5OC)noc4c3)nc2C1
• InChI: InChI=1S/C28H29N5O3S/c1-6-8-18(3)32-15-21-16-33(29-22(21)17-32)14-20-11-24(35-5)27-25(12-20)36-30-28(27)31-37-26-13-19(7-2)9-10-23(26)34-4/h9-13,16H,3,7,14-15,17H2,1-2,4-5H3,(H,30,31)
• InChIKey: PIJSWOSFHQUDKM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 77.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine?

The IUPAC name of N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine (CID 176960266) is N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine.

What is the SMILES notation for N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine?

The canonical SMILES for N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine is C=C(C#CC)N1Cc2cn(Cc3cc(OC)c4c(NSc5cc(CC)ccc5OC)noc4c3)nc2C1.

What is the InChIKey of N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine?

The InChIKey is PIJSWOSFHQUDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-6-8-18(3)32-15-21-16-33(29-22(21)17-32)14-20-11-24(35-5)27-25(12-20)36-30-28(27)31-37-26-13-19(7-2)9-10-23(26)34-4/h9-13,16H,3,7,14-15,17H2,1-2,4-5H3,(H,30,31).

What are the key properties of N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine?

N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine has a molecular weight of 515.64 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 176960266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).