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

C21H15FN2O2S — CID 16648761

IUPACN-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
SMILESO=C(Nc1ncc(Cc2ccccc2F)s1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C21H15FN2O2S/c22-18-7-3-1-5-14(18)12-17-13-23-21(27-17)24-20(25)16-9-10-26-19-8-4-2-6-15(19)11-16/h1-11,13H,12H2,(H,23,24,25)
InChIKeyCOXGSEVSNINEIF-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.80
Rot. Bonds4

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

N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide (PubChem CID 16648761) has the molecular formula C21H15FN2O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
PubChem CID16648761
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC NameN-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
SMILESO=C(Nc1ncc(Cc2ccccc2F)s1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C21H15FN2O2S/c22-18-7-3-1-5-14(18)12-17-13-23-21(27-17)24-20(25)16-9-10-26-19-8-4-2-6-15(19)11-16/h1-11,13H,12H2,(H,23,24,25)
InChIKeyCOXGSEVSNINEIF-UHFFFAOYSA-N
XLogP4.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-(4-methoxybenzyl)thiazol-2-yl)thiophene-2-carboxamide
CID 779445
2-(4-(2-(Trifluoromethyl)phenoxy)piperidin-1-yl)thiazole-5-carboxamide
CID 46880667
US10913733, Example 42
CID 137361278
3-(4-methoxyphenyl)-N-(5-(3-(trifluoromethyl)benzyl)thiazol-2-yl)acrylamide
CID 1113594
3-methoxy-N-(5-(3-(trifluoromethyl)benzyl)thiazol-2-yl)benzamide
CID 24573092
3-(2-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 2102534
3-(4-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 2110385
2-(2-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 2399334
(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 750961
N-[5-(4-fluorobenzyl)-1,3-thiazol-2-yl]-2-(2-methylphenoxy)acetamide
CID 1143610
2-(4-bromophenoxy)-N-[5-(4-fluorobenzyl)-1,3-thiazol-2-yl]acetamide
CID 1181170
(E)-3-(furan-2-yl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2180009

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide (CID 16648761) is N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide is O=C(Nc1ncc(Cc2ccccc2F)s1)C1=Cc2ccccc2OC=C1.
What is the InChIKey of N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
The InChIKey is COXGSEVSNINEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S/c22-18-7-3-1-5-14(18)12-17-13-23-21(27-17)24-20(25)16-9-10-26-19-8-4-2-6-15(19)11-16/h1-11,13H,12H2,(H,23,24,25).
What are the key properties of N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide?
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 16648761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).