N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide

C21H19FN2O3S — CID 43010055

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C21H19FN2O3S/c1-13-23-21(14-3-5-15(22)6-4-14)19(28-13)12-20(25)24-16-7-8-17-18(11-16)27-10-2-9-26-17/h3-8,11H,2,9-10,12H2,1H3,(H,24,25)
InChIKeyUJOMWLQBCGSUFU-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.60
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 43010055) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
PubChem CID43010055
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C21H19FN2O3S/c1-13-23-21(14-3-5-15(22)6-4-14)19(28-13)12-20(25)24-16-7-8-17-18(11-16)27-10-2-9-26-17/h3-8,11H,2,9-10,12H2,1H3,(H,24,25)
InChIKeyUJOMWLQBCGSUFU-UHFFFAOYSA-N
XLogP4.60
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 26915494
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
CID 9115109
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide
CID 45492808
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
CID 46951795
N-(3-fluoro-4-methylphenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 26415642
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 4791131
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27572481
N-[3-(1,3-dithian-2-yl)phenyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 27842838
N-(2-ethyl-6-methylphenyl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide
CID 8761777
N-[4-(methylcarbamoylamino)phenyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 46603407
2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-(oxolan-3-ylmethyl)acetamide
CID 51079330
N-(2-fluoro-5-methylphenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 26881825

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide (CID 43010055) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide is Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2ccc3c(c2)OCCCO3)s1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is UJOMWLQBCGSUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-13-23-21(14-3-5-15(22)6-4-14)19(28-13)12-20(25)24-16-7-8-17-18(11-16)27-10-2-9-26-17/h3-8,11H,2,9-10,12H2,1H3,(H,24,25).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 43010055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).