1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone

C24H27N5O3 — CID 124987398

IUPAC1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(-n3cnnc3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C24H27N5O3/c1-17(2)32-22-9-7-19(8-10-22)23-14-27(18(3)30)11-12-29(23)24(31)20-5-4-6-21(13-20)28-15-25-26-16-28/h4-10,13,15-17,23H,11-12,14H2,1-3H3/t23-/m1/s1
InChIKeyOFJSDXOEGYYYRA-HSZRJFAPSA-N
MW433.51 g/mol
LogP3.10
Rot. Bonds5

About 1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone

1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 124987398) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone
PubChem CID124987398
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(-n3cnnc3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C24H27N5O3/c1-17(2)32-22-9-7-19(8-10-22)23-14-27(18(3)30)11-12-29(23)24(31)20-5-4-6-21(13-20)28-15-25-26-16-28/h4-10,13,15-17,23H,11-12,14H2,1-3H3/t23-/m1/s1
InChIKeyOFJSDXOEGYYYRA-HSZRJFAPSA-N
XLogP3.10
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-[4-acetyl-2-(4-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 110151677
[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97120424
[2-(4-fluorophenyl)azetidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72928211
[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95121040
[2-(4-fluorophenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70775438
[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110149404
(9aR)-8-methyl-2-[3-(1,2,4-triazol-4-yl)benzoyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95124209
[(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 124981776
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138377727
[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 37333010
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110108008
[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97138582

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone (CID 124987398) is 1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cccc(-n3cnnc3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1.
What is the InChIKey of 1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is OFJSDXOEGYYYRA-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-17(2)32-22-9-7-19(8-10-22)23-14-27(18(3)30)11-12-29(23)24(31)20-5-4-6-21(13-20)28-15-25-26-16-28/h4-10,13,15-17,23H,11-12,14H2,1-3H3/t23-/m1/s1.
What are the key properties of 1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone?
1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 433.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 124987398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).