4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C92H103N27O14S3 — CID 160756818

About 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 160756818) has the molecular formula C92H103N27O14S3 and a molecular weight of 1907.21 g/mol. Its IUPAC name is 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 160756818
• Molecular Formula: C92H103N27O14S3
• Molecular Weight: 1907.21 g/mol
• Exact Mass: 1905.73
• IUPAC Name: 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: COC(=O)Nc1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCS2.Cc1cc([N+](=O)[O-])cc2c1OCCN2Cc1cnc[nH]1.Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCS2.O=[N+]([O-])c1ccc2c(c1)N(CCc1cnc[nH]1)CCO2.O=[N+]([O-])c1ccc2c(c1)N(Cc1cnc[nH]1)CCCO2.c1ccc2c(c1)SCCN2Cc1cnc[nH]1
• InChI: InChI=1S/C15H18N4O3.C14H16N4O2S.3C13H14N4O3.C12H14N4S.C12H13N3S/c1-10-5-11(18-15(20)21-2)6-13-14(10)22-4-3-19(13)8-12-7-16-9-17-12;1-20-14(19)17-10-2-3-13-12(6-10)18(4-5-21-13)8-11-7-15-9-16-11;1-9-4-11(17(18)19)5-12-13(9)20-3-2-16(12)7-10-6-14-8-15-10;18-17(19)11-2-3-13-12(6-11)16(4-1-5-20-13)8-10-7-14-9-15-10;18-17(19)11-1-2-13-12(7-11)16(5-6-20-13)4-3-10-8-14-9-15-10;13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10;1-2-4-12-11(3-1)15(5-6-16-12)8-10-7-13-9-14-10/h5-7,9H,3-4,8H2,1-2H3,(H,16,17)(H,18,20);2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)(H,17,19);4-6,8H,2-3,7H2,1H3,(H,14,15);2-3,6-7,9H,1,4-5,8H2,(H,14,15);1-2,7-9H,3-6H2,(H,14,15);1-2,5-6,8H,3-4,7,13H2,(H,14,15);1-4,7,9H,5-6,8H2,(H,13,14)
• InChIKey: RXNRXWQJPHBEIY-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 492.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1907.21
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 160756818) is 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COC(=O)Nc1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCS2.Cc1cc([N+](=O)[O-])cc2c1OCCN2Cc1cnc[nH]1.Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCS2.O=[N+]([O-])c1ccc2c(c1)N(CCc1cnc[nH]1)CCO2.O=[N+]([O-])c1ccc2c(c1)N(Cc1cnc[nH]1)CCCO2.c1ccc2c(c1)SCCN2Cc1cnc[nH]1.

What is the InChIKey of 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is RXNRXWQJPHBEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3.C14H16N4O2S.3C13H14N4O3.C12H14N4S.C12H13N3S/c1-10-5-11(18-15(20)21-2)6-13-14(10)22-4-3-19(13)8-12-7-16-9-17-12;1-20-14(19)17-10-2-3-13-12(6-10)18(4-5-21-13)8-11-7-15-9-16-11;1-9-4-11(17(18)19)5-12-13(9)20-3-2-16(12)7-10-6-14-8-15-10;18-17(19)11-2-3-13-12(6-11)16(4-1-5-20-13)8-10-7-14-9-15-10;18-17(19)11-1-2-13-12(7-11)16(5-6-20-13)4-3-10-8-14-9-15-10;13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10;1-2-4-12-11(3-1)15(5-6-16-12)8-10-7-13-9-14-10/h5-7,9H,3-4,8H2,1-2H3,(H,16,17)(H,18,20);2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)(H,17,19);4-6,8H,2-3,7H2,1H3,(H,14,15);2-3,6-7,9H,1,4-5,8H2,(H,14,15);1-2,7-9H,3-6H2,(H,14,15);1-2,5-6,8H,3-4,7,13H2,(H,14,15);1-4,7,9H,5-6,8H2,(H,13,14).

What are the key properties of 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 1907.21 g/mol, XLogP of 15.51, 20 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1H-imidazol-5-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-amine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazine;4-(1H-imidazol-5-ylmethyl)-8-methyl-6-nitro-2,3-dihydro-1,4-benzoxazine;5-(1H-imidazol-5-ylmethyl)-7-nitro-3,4-dihydro-2H-1,5-benzoxazepine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]carbamate;methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 160756818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).