[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone

C24H21ClN4O2S — CID 112845378

IUPAC[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)on1)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1
InChIInChI=1S/C24H21ClN4O2S/c25-19-3-1-2-18(14-19)23-5-4-20(32-23)16-28-10-12-29(13-11-28)24(30)21-15-22(31-27-21)17-6-8-26-9-7-17/h1-9,14-15H,10-13,16H2
InChIKeyUNWOUIUDGZUZRW-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.08
Rot. Bonds5

About [4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone

[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone (PubChem CID 112845378) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is [4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
PubChem CID112845378
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC Name[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)on1)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1
InChIInChI=1S/C24H21ClN4O2S/c25-19-3-1-2-18(14-19)23-5-4-20(32-23)16-28-10-12-29(13-11-28)24(30)21-15-22(31-27-21)17-6-8-26-9-7-17/h1-9,14-15H,10-13,16H2
InChIKeyUNWOUIUDGZUZRW-UHFFFAOYSA-N
XLogP5.08
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43062593
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110888415
[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399531
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 112838842
methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate
CID 112818778
(4-benzylpiperazin-1-yl)-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone
CID 17252730
(3-chlorophenyl)-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 35036906
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 19327679
2-(4-chlorophenyl)-1-[4-(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 112845684
(5-chloro-2-fluorophenyl)-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methanone
CID 55724441
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862422
[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 37399558

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone (CID 112845378) is [4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2ccncc2)on1)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1.
What is the InChIKey of [4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is UNWOUIUDGZUZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c25-19-3-1-2-18(14-19)23-5-4-20(32-23)16-28-10-12-29(13-11-28)24(30)21-15-22(31-27-21)17-6-8-26-9-7-17/h1-9,14-15H,10-13,16H2.
What are the key properties of [4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone?
[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 464.98 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 112845378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).