[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C18H19ClF3N3OS — CID 55685450

IUPAC[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H19ClF3N3OS/c1-12-15(27-16(23-12)13-4-2-5-14(19)10-13)17(26)25-7-3-6-24(8-9-25)11-18(20,21)22/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyPRYBBZSLRXZGDL-UHFFFAOYSA-N
MW417.88 g/mol
LogP4.48
Rot. Bonds3

About [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55685450) has the molecular formula C18H19ClF3N3OS and a molecular weight of 417.88 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55685450
Molecular FormulaC18H19ClF3N3OS
Molecular Weight417.88 g/mol
Exact Mass417.09
IUPAC Name[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H19ClF3N3OS/c1-12-15(27-16(23-12)13-4-2-5-14(19)10-13)17(26)25-7-3-6-24(8-9-25)11-18(20,21)22/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyPRYBBZSLRXZGDL-UHFFFAOYSA-N
XLogP4.48
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 34839345
[4-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 32889545
[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 24680704
ethyl 1-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylate
CID 42922757
(4-butyl-1,4-diazepan-1-yl)-[2-[3-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 59337893
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 26721708
[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]methanone
CID 86797102
2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46637225
2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30469221
[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 46401620
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 46655050
[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 59338478

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55685450) is [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PRYBBZSLRXZGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3OS/c1-12-15(27-16(23-12)13-4-2-5-14(19)10-13)17(26)25-7-3-6-24(8-9-25)11-18(20,21)22/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 417.88 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55685450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).