2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C99H113N27O21S2 — CID 159004915

About 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 159004915) has the molecular formula C99H113N27O21S2 and a molecular weight of 2081.29 g/mol. Its IUPAC name is 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 159004915
• Molecular Formula: C99H113N27O21S2
• Molecular Weight: 2081.29 g/mol
• Exact Mass: 2079.80
• IUPAC Name: 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.COCCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CS(=O)(=O)CCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CSCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.N#CCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.N#Cc1ccc(COC(=O)Nc2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cc1
• InChI: InChI=1S/C21H19N5O3.C17H22N4O4.C16H17N5O3.C16H20N4O5S.C16H20N4O3S.C13H15N5O3/c22-10-15-1-3-16(4-2-15)13-29-21(27)25-17-5-6-20-19(9-17)26(7-8-28-20)12-18-11-23-14-24-18;1-23-6-2-7-25-17(22)20-13-3-4-16-15(9-13)21(5-8-24-16)11-14-10-18-12-19-14;17-4-1-6-24-16(22)20-12-2-3-15-14(8-12)21(5-7-23-15)10-13-9-18-11-19-13;1-26(22,23)7-6-25-16(21)19-12-2-3-15-14(8-12)20(4-5-24-15)10-13-9-17-11-18-13;1-24-7-6-23-16(21)19-12-2-3-15-14(8-12)20(4-5-22-15)10-13-9-17-11-18-13;1-20-13(19)17-11-3-2-10-12(16-11)18(4-5-21-10)7-9-6-14-8-15-9/h1-6,9,11,14H,7-8,12-13H2,(H,23,24)(H,25,27);3-4,9-10,12H,2,5-8,11H2,1H3,(H,18,19)(H,20,22);2-3,8-9,11H,1,5-7,10H2,(H,18,19)(H,20,22);2-3,8-9,11H,4-7,10H2,1H3,(H,17,18)(H,19,21);2-3,8-9,11H,4-7,10H2,1H3,(H,17,18)(H,19,21);2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H,16,17,19)
• InChIKey: JRUNEYXWQNWCSI-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 580.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.29
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 159004915) is 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COC(=O)Nc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.COCCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CS(=O)(=O)CCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CSCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.N#CCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.N#Cc1ccc(COC(=O)Nc2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cc1.

What is the InChIKey of 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is JRUNEYXWQNWCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3.C17H22N4O4.C16H17N5O3.C16H20N4O5S.C16H20N4O3S.C13H15N5O3/c22-10-15-1-3-16(4-2-15)13-29-21(27)25-17-5-6-20-19(9-17)26(7-8-28-20)12-18-11-23-14-24-18;1-23-6-2-7-25-17(22)20-13-3-4-16-15(9-13)21(5-8-24-16)11-14-10-18-12-19-14;17-4-1-6-24-16(22)20-12-2-3-15-14(8-12)21(5-7-23-15)10-13-9-18-11-19-13;1-26(22,23)7-6-25-16(21)19-12-2-3-15-14(8-12)20(4-5-24-15)10-13-9-17-11-18-13;1-24-7-6-23-16(21)19-12-2-3-15-14(8-12)20(4-5-22-15)10-13-9-17-11-18-13;1-20-13(19)17-11-3-2-10-12(16-11)18(4-5-21-10)7-9-6-14-8-15-9/h1-6,9,11,14H,7-8,12-13H2,(H,23,24)(H,25,27);3-4,9-10,12H,2,5-8,11H2,1H3,(H,18,19)(H,20,22);2-3,8-9,11H,1,5-7,10H2,(H,18,19)(H,20,22);2-3,8-9,11H,4-7,10H2,1H3,(H,17,18)(H,19,21);2-3,8-9,11H,4-7,10H2,1H3,(H,17,18)(H,19,21);2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H,16,17,19).

What are the key properties of 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 2081.29 g/mol, XLogP of 13.60, 32 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;3-methoxypropyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 159004915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).