N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide

C23H16ClF3N2O3S — CID 20896704

IUPACN-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)Nc1ncc(Cc3ccc(Cl)c(C(F)(F)F)c3)s1)C=CO2
InChIInChI=1S/C23H16ClF3N2O3S/c1-31-16-3-5-20-15(11-16)10-14(6-7-32-20)21(30)29-22-28-12-17(33-22)8-13-2-4-19(24)18(9-13)23(25,26)27/h2-7,9-12H,8H2,1H3,(H,28,29,30)
InChIKeyYILIYFUHYFQNEQ-UHFFFAOYSA-N
MW492.91 g/mol
LogP6.34
Rot. Bonds5

About N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide

N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide (PubChem CID 20896704) has the molecular formula C23H16ClF3N2O3S and a molecular weight of 492.91 g/mol. Its IUPAC name is N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide
PubChem CID20896704
Molecular FormulaC23H16ClF3N2O3S
Molecular Weight492.91 g/mol
Exact Mass492.05
IUPAC NameN-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)Nc1ncc(Cc3ccc(Cl)c(C(F)(F)F)c3)s1)C=CO2
InChIInChI=1S/C23H16ClF3N2O3S/c1-31-16-3-5-20-15(11-16)10-14(6-7-32-20)21(30)29-22-28-12-17(33-22)8-13-2-4-19(24)18(9-13)23(25,26)27/h2-7,9-12H,8H2,1H3,(H,28,29,30)
InChIKeyYILIYFUHYFQNEQ-UHFFFAOYSA-N
XLogP6.34
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
CID 16648757
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166228141
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 17440607
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-cyclopentylpropanamide
CID 18836271
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3972040
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-methoxybenzamide
CID 55438043
6-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 45267552
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-ethoxybenzamide
CID 5025499
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylfuran-2-carboxamide
CID 18827803
2-(4-methoxyphenyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 46535725
2-(2,5-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 23799625
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfonylbenzamide
CID 25494557

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide (CID 20896704) is N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide is COc1ccc2c(c1)C=C(C(=O)Nc1ncc(Cc3ccc(Cl)c(C(F)(F)F)c3)s1)C=CO2.
What is the InChIKey of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide?
The InChIKey is YILIYFUHYFQNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O3S/c1-31-16-3-5-20-15(11-16)10-14(6-7-32-20)21(30)29-22-28-12-17(33-22)8-13-2-4-19(24)18(9-13)23(25,26)27/h2-7,9-12H,8H2,1H3,(H,28,29,30).
What are the key properties of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide?
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide has a molecular weight of 492.91 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 20896704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).