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

C22H17ClN2O2S — CID 16648757

IUPACN-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
SMILESCc1ccc(Cc2cnc(NC(=O)C3=Cc4ccccc4OC=C3)s2)cc1Cl
InChIInChI=1S/C22H17ClN2O2S/c1-14-6-7-15(11-19(14)23)10-18-13-24-22(28-18)25-21(26)17-8-9-27-20-5-3-2-4-16(20)12-17/h2-9,11-13H,10H2,1H3,(H,24,25,26)
InChIKeyHNCIJPWLRBNUCN-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.62
Rot. Bonds4

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

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide (PubChem CID 16648757) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
PubChem CID16648757
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC NameN-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
SMILESCc1ccc(Cc2cnc(NC(=O)C3=Cc4ccccc4OC=C3)s2)cc1Cl
InChIInChI=1S/C22H17ClN2O2S/c1-14-6-7-15(11-19(14)23)10-18-13-24-22(28-18)25-21(26)17-8-9-27-20-5-3-2-4-16(20)12-17/h2-9,11-13H,10H2,1H3,(H,24,25,26)
InChIKeyHNCIJPWLRBNUCN-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-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide
CID 20896704
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylfuran-2-carboxamide
CID 18827803
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 6488306
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
CID 43836897
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
CID 43836898
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 18827810
3-acetamido-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46535806
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 30685113
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide
CID 46535722
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
CID 46536911
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2,3,4-trimethoxybenzamide
CID 52559723
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119278182

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide (CID 16648757) is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide is Cc1ccc(Cc2cnc(NC(=O)C3=Cc4ccccc4OC=C3)s2)cc1Cl.
What is the InChIKey of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
The InChIKey is HNCIJPWLRBNUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-14-6-7-15(11-19(14)23)10-18-13-24-22(28-18)25-21(26)17-8-9-27-20-5-3-2-4-16(20)12-17/h2-9,11-13H,10H2,1H3,(H,24,25,26).
What are the key properties of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
N-[5-[(3-chloro-4-methylphenyl)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-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 16648757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).