N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

C22H23N3O2S — CID 91913436

IUPACN-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)CN(Cc2cncs2)CCO3)cc1
InChIInChI=1S/C22H23N3O2S/c1-16-2-4-17(5-3-16)11-24-22(26)18-6-7-21-19(10-18)13-25(8-9-27-21)14-20-12-23-15-28-20/h2-7,10,12,15H,8-9,11,13-14H2,1H3,(H,24,26)
InChIKeyNCWQXNBBEDCLLL-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.78
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 91913436) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID91913436
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)CN(Cc2cncs2)CCO3)cc1
InChIInChI=1S/C22H23N3O2S/c1-16-2-4-17(5-3-16)11-24-22(26)18-6-7-21-19(10-18)13-25(8-9-27-21)14-20-12-23-15-28-20/h2-7,10,12,15H,8-9,11,13-14H2,1H3,(H,24,26)
InChIKeyNCWQXNBBEDCLLL-UHFFFAOYSA-N
XLogP3.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843294
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 46397086
4-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 91913445
4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843297
N-benzyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843121
methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 50843325
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50842437
N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843380

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 91913436) is N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)CN(Cc2cncs2)CCO3)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is NCWQXNBBEDCLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-16-2-4-17(5-3-16)11-24-22(26)18-6-7-21-19(10-18)13-25(8-9-27-21)14-20-12-23-15-28-20/h2-7,10,12,15H,8-9,11,13-14H2,1H3,(H,24,26).
What are the key properties of N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-(1,3-thiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 91913436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).