tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate

C26H29N5O6S — CID 176960038

About tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 176960038) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
• PubChem CID: 176960038
• Molecular Formula: C26H29N5O6S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.18
• IUPAC Name: tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
• SMILES: COc1ccccc1SNc1noc2cc(Cn3cc(CNC(=O)OC(C)(C)C)cn3)c3c(c12)OCCO3
• InChI: InChI=1S/C26H29N5O6S/c1-26(2,3)36-25(32)27-12-16-13-28-31(14-16)15-17-11-19-21(23-22(17)34-9-10-35-23)24(29-37-19)30-38-20-8-6-5-7-18(20)33-4/h5-8,11,13-14H,9-10,12,15H2,1-4H3,(H,27,32)(H,29,30)
• InChIKey: JEVOHOGANDLFJK-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 121.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate (CID 176960038) is tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate is COc1ccccc1SNc1noc2cc(Cn3cc(CNC(=O)OC(C)(C)C)cn3)c3c(c12)OCCO3.

What is the InChIKey of tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate?

The InChIKey is JEVOHOGANDLFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-26(2,3)36-25(32)27-12-16-13-28-31(14-16)15-17-11-19-21(23-22(17)34-9-10-35-23)24(29-37-19)30-38-20-8-6-5-7-18(20)33-4/h5-8,11,13-14H,9-10,12,15H2,1-4H3,(H,27,32)(H,29,30).

What are the key properties of tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate?

tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 539.61 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 176960038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).