5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane

C26H35N5O3S — CID 176960107

About 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane

5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane (PubChem CID 176960107) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane.

Molecular Properties

• Compound Name: 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane
• PubChem CID: 176960107
• Molecular Formula: C26H35N5O3S
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.25
• IUPAC Name: 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane
• SMILES: CC.CCc1ccc(SNc2noc3cc(CN4C=C(CN)CN4)c4c(c23)OCCC4)c(OC)c1
• InChI: InChI=1S/C24H29N5O3S.C2H6/c1-3-15-6-7-21(19(9-15)30-2)33-28-24-22-20(32-27-24)10-17(18-5-4-8-31-23(18)22)14-29-13-16(11-25)12-26-29;1-2/h6-7,9-10,13,26H,3-5,8,11-12,14,25H2,1-2H3,(H,27,28);1-2H3
• InChIKey: HQGKRTLPFYCHAP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 97.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane?

The IUPAC name of 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane (CID 176960107) is 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane.

What is the SMILES notation for 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane?

The canonical SMILES for 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane is CC.CCc1ccc(SNc2noc3cc(CN4C=C(CN)CN4)c4c(c23)OCCC4)c(OC)c1.

What is the InChIKey of 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane?

The InChIKey is HQGKRTLPFYCHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S.C2H6/c1-3-15-6-7-21(19(9-15)30-2)33-28-24-22-20(32-27-24)10-17(18-5-4-8-31-23(18)22)14-29-13-16(11-25)12-26-29;1-2/h6-7,9-10,13,26H,3-5,8,11-12,14,25H2,1-2H3,(H,27,28);1-2H3.

What are the key properties of 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane?

5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane has a molecular weight of 497.67 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(aminomethyl)-1,5-dihydropyrazol-2-yl]methyl]-N-(4-ethyl-2-methoxyphenyl)sulfanyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-amine;ethane is sourced from PubChem (CID 176960107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).