1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone

C24H23F3N4O3S — CID 166108096

IUPAC1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESCC(=O)N1CCC(c2nc(-c3ccnc(C(F)(F)F)c3)cs2)N(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C24H23F3N4O3S/c1-16(32)30-10-8-20(31(12-11-30)22(33)14-34-18-5-3-2-4-6-18)23-29-19(15-35-23)17-7-9-28-21(13-17)24(25,26)27/h2-7,9,13,15,20H,8,10-12,14H2,1H3
InChIKeyUUGROEOHTDEKGJ-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.42
Rot. Bonds5

About 1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone

1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone (PubChem CID 166108096) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is 1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
PubChem CID166108096
Molecular FormulaC24H23F3N4O3S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESCC(=O)N1CCC(c2nc(-c3ccnc(C(F)(F)F)c3)cs2)N(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C24H23F3N4O3S/c1-16(32)30-10-8-20(31(12-11-30)22(33)14-34-18-5-3-2-4-6-18)23-29-19(15-35-23)17-7-9-28-21(13-17)24(25,26)27/h2-7,9,13,15,20H,8,10-12,14H2,1H3
InChIKeyUUGROEOHTDEKGJ-UHFFFAOYSA-N
XLogP4.42
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108073
1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 166108101
4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 166108009
1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108079
3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 68687585
1-[4-propanoyl-5-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 166108063
1-[4-acetyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 68688695
N-[4-[4-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 67356960
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55633654
2-phenoxy-1-[(2R)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 158026554
4-[4-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,3-thiazol-2-yl]benzoic acid
CID 25117748
2-phenoxy-1-[2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 68686960

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone (CID 166108096) is 1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone is CC(=O)N1CCC(c2nc(-c3ccnc(C(F)(F)F)c3)cs2)N(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone?
The InChIKey is UUGROEOHTDEKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c1-16(32)30-10-8-20(31(12-11-30)22(33)14-34-18-5-3-2-4-6-18)23-29-19(15-35-23)17-7-9-28-21(13-17)24(25,26)27/h2-7,9,13,15,20H,8,10-12,14H2,1H3.
What are the key properties of 1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone?
1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone has a molecular weight of 504.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 166108096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).