(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

C53H59N13O11S2 — CID 159514668

IUPAC(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
SMILESCS(=O)(=O)CCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CSCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.N#Cc1ccc(COC(=O)Nc2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cc1
InChIInChI=1S/C21H19N5O3.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;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,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)
InChIKeyMBANKFVNPARATG-UHFFFAOYSA-N
MW1118.27 g/mol
LogP7.55
Rot. Bonds17

About (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

(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 159514668) has the molecular formula C53H59N13O11S2 and a molecular weight of 1118.27 g/mol. Its IUPAC name is (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(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 CID159514668
Molecular FormulaC53H59N13O11S2
Molecular Weight1118.27 g/mol
Exact Mass1117.39
IUPAC Name(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
SMILESCS(=O)(=O)CCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CSCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.N#Cc1ccc(COC(=O)Nc2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cc1
InChIInChI=1S/C21H19N5O3.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;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,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)
InChIKeyMBANKFVNPARATG-UHFFFAOYSA-N
XLogP7.55
TPSA296.37 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001118.27
LogP ≤ 57.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 70858610
methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate
CID 59261208
(4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 25112954
1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
CID 59261279
3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide
CID 59261322
formic acid;4-(1H-imidazol-5-ylmethyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 143417281
(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 59661951
methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729460
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
CID 23729170
CID 160772384
CID 160772384
2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123205709

Frequently Asked Questions

What is the IUPAC name of (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 (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 159514668) is (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 (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 (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#Cc1ccc(COC(=O)Nc2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cc1.
What is the InChIKey of (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 MBANKFVNPARATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3.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;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,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 (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?
(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 1118.27 g/mol, XLogP of 7.55, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 159514668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).