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;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

C69H76N18O14S2 — CID 160964044

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;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;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 160964044) has the molecular formula C69H76N18O14S2 and a molecular weight of 1445.61 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;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;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: 160964044
• Molecular Formula: C69H76N18O14S2
• Molecular Weight: 1445.61 g/mol
• Exact Mass: 1444.52
• 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;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: 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.C16H17N5O3.C16H20N4O5S.C16H20N4O3S/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;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/h1-6,9,11,14H,7-8,12-13H2,(H,23,24)(H,25,27);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)
• InChIKey: SXJNWTHRNFOANC-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 399.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.61
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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;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;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 160964044) 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;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;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;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 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;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 SXJNWTHRNFOANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3.C16H17N5O3.C16H20N4O5S.C16H20N4O3S/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;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/h1-6,9,11,14H,7-8,12-13H2,(H,23,24)(H,25,27);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).

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;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;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 1445.61 g/mol, XLogP of 9.82, 22 rotatable bonds, 8 hydrogen bond donors, and 25 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;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 160964044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).