[4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C24H23F2N3O3S — CID 112815091

IUPAC[4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C24H23F2N3O3S/c1-16-22(33-21(27-16)15-32-18-9-7-17(25)8-10-18)24(31)29-12-4-11-28(13-14-29)23(30)19-5-2-3-6-20(19)26/h2-3,5-10H,4,11-15H2,1H3
InChIKeyKNYDOEJLCUWLNP-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.30
Rot. Bonds5

About [4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 112815091) has the molecular formula C24H23F2N3O3S and a molecular weight of 471.53 g/mol. Its IUPAC name is [4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID112815091
Molecular FormulaC24H23F2N3O3S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Name[4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C24H23F2N3O3S/c1-16-22(33-21(27-16)15-32-18-9-7-17(25)8-10-18)24(31)29-12-4-11-28(13-14-29)23(30)19-5-2-3-6-20(19)26/h2-3,5-10H,4,11-15H2,1H3
InChIKeyKNYDOEJLCUWLNP-UHFFFAOYSA-N
XLogP4.30
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647717
[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46440776
[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648665
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 24550779
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 27846772
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491819
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 46649391
N,N-dimethyl-2-[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetamide
CID 43045252
ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 110341987
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 112815091) is [4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of [4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is KNYDOEJLCUWLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3S/c1-16-22(33-21(27-16)15-32-18-9-7-17(25)8-10-18)24(31)29-12-4-11-28(13-14-29)23(30)19-5-2-3-6-20(19)26/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of [4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 471.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 112815091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).