1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone

C23H29FN4O2S — CID 17401487

IUPAC1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H29FN4O2S/c1-17-21(31-22(25-17)18-6-8-19(24)9-7-18)23(30)28-14-12-26(13-15-28)16-20(29)27-10-4-2-3-5-11-27/h6-9H,2-5,10-16H2,1H3
InChIKeyMCHGZLHAVHXRKJ-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.42
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 17401487) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID17401487
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H29FN4O2S/c1-17-21(31-22(25-17)18-6-8-19(24)9-7-18)23(30)28-14-12-26(13-15-28)16-20(29)27-10-4-2-3-5-11-27/h6-9H,2-5,10-16H2,1H3
InChIKeyMCHGZLHAVHXRKJ-UHFFFAOYSA-N
XLogP3.42
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30469221
2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46637225
N,N-diethyl-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetamide
CID 30888615
ethyl 4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 42581499
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 25478969
(4-cyclopentylpiperazin-1-yl)-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59338746
(2R)-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-1-piperidin-1-ylpropan-1-one
CID 93061147
2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-1-piperidin-1-ylpropan-1-one
CID 53031125
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 37016360
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 26721215
2-[1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 53031115
[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-methylpiperidin-1-yl)methanone
CID 24537550

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone (CID 17401487) is 1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone is Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is MCHGZLHAVHXRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-17-21(31-22(25-17)18-6-8-19(24)9-7-18)23(30)28-14-12-26(13-15-28)16-20(29)27-10-4-2-3-5-11-27/h6-9H,2-5,10-16H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 444.58 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 17401487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).