N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide

C22H17ClN2O2S — CID 43836898

IUPACN-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
SMILESCc1nc(NC(=O)C2=Cc3ccccc3OC=C2)sc1Cc1cccc(Cl)c1
InChIInChI=1S/C22H17ClN2O2S/c1-14-20(12-15-5-4-7-18(23)11-15)28-22(24-14)25-21(26)17-9-10-27-19-8-3-2-6-16(19)13-17/h2-11,13H,12H2,1H3,(H,24,25,26)
InChIKeySPIYMAMHTHNVFO-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.62
Rot. Bonds4

About N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide

N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide (PubChem CID 43836898) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
PubChem CID43836898
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
SMILESCc1nc(NC(=O)C2=Cc3ccccc3OC=C2)sc1Cc1cccc(Cl)c1
InChIInChI=1S/C22H17ClN2O2S/c1-14-20(12-15-5-4-7-18(23)11-15)28-22(24-14)25-21(26)17-9-10-27-19-8-3-2-6-16(19)13-17/h2-11,13H,12H2,1H3,(H,24,25,26)
InChIKeySPIYMAMHTHNVFO-UHFFFAOYSA-N
XLogP5.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
CID 43836897
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
CID 16648757
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 43836394
5-chloro-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43836952
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836880
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119736981
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-phenylmethoxyacetamide
CID 177147543
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide
CID 119736978
4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 120926095
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531
N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-methylbenzamide
CID 43837141
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 43837274

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide (CID 43836898) is N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide is Cc1nc(NC(=O)C2=Cc3ccccc3OC=C2)sc1Cc1cccc(Cl)c1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
The InChIKey is SPIYMAMHTHNVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-14-20(12-15-5-4-7-18(23)11-15)28-22(24-14)25-21(26)17-9-10-27-19-8-3-2-6-16(19)13-17/h2-11,13H,12H2,1H3,(H,24,25,26).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 43836898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).