N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C22H24N4O4S — CID 43918273

IUPACN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCc2cccc(Cn3ccnc3)c2)Oc2ccccc21
InChIInChI=1S/C22H24N4O4S/c1-31(28,29)26-11-9-21(30-20-8-3-2-7-19(20)26)22(27)24-14-17-5-4-6-18(13-17)15-25-12-10-23-16-25/h2-8,10,12-13,16,21H,9,11,14-15H2,1H3,(H,24,27)
InChIKeyTXVSJEBXSRNLEW-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.16
Rot. Bonds6

About N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 43918273) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID43918273
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCc2cccc(Cn3ccnc3)c2)Oc2ccccc21
InChIInChI=1S/C22H24N4O4S/c1-31(28,29)26-11-9-21(30-20-8-3-2-7-19(20)26)22(27)24-14-17-5-4-6-18(13-17)15-25-12-10-23-16-25/h2-8,10,12-13,16,21H,9,11,14-15H2,1H3,(H,24,27)
InChIKeyTXVSJEBXSRNLEW-UHFFFAOYSA-N
XLogP2.16
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51079368
(2R)-N-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491298
(2R)-N-benzyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081278
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 36889509
(2S)-N-[(2-chlorophenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492117
5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46774259
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
7-methyl-N-[(4-methylphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098396
(2S)-N-(2-benzylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491117
N-(1,3-benzodioxol-5-ylmethyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098342
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
6-methyl-4-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918213

Frequently Asked Questions

What is the IUPAC name of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 43918273) is N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCc2cccc(Cn3ccnc3)c2)Oc2ccccc21.
What is the InChIKey of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is TXVSJEBXSRNLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-31(28,29)26-11-9-21(30-20-8-3-2-7-19(20)26)22(27)24-14-17-5-4-6-18(13-17)15-25-12-10-23-16-25/h2-8,10,12-13,16,21H,9,11,14-15H2,1H3,(H,24,27).
What are the key properties of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 43918273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).