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

C24H20ClN3O4S2 — CID 53045035

IUPAC[4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H20ClN3O4S2/c25-18-10-8-17(9-11-18)23(29)27-12-14-28(15-13-27)24-22(26-21(32-24)20-7-4-16-33-20)34(30,31)19-5-2-1-3-6-19/h1-11,16H,12-15H2
InChIKeyYMJQSQVXCMQCAQ-UHFFFAOYSA-N
MW514.03 g/mol
LogP4.85
Rot. Bonds5

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

[4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 53045035) has the molecular formula C24H20ClN3O4S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is [4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
PubChem CID53045035
Molecular FormulaC24H20ClN3O4S2
Molecular Weight514.03 g/mol
Exact Mass513.06
IUPAC Name[4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H20ClN3O4S2/c25-18-10-8-17(9-11-18)23(29)27-12-14-28(15-13-27)24-22(26-21(32-24)20-7-4-16-33-20)34(30,31)19-5-2-1-3-6-19/h1-11,16H,12-15H2
InChIKeyYMJQSQVXCMQCAQ-UHFFFAOYSA-N
XLogP4.85
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone (CID 53045035) is [4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is YMJQSQVXCMQCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S2/c25-18-10-8-17(9-11-18)23(29)27-12-14-28(15-13-27)24-22(26-21(32-24)20-7-4-16-33-20)34(30,31)19-5-2-1-3-6-19/h1-11,16H,12-15H2.
What are the key properties of [4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
[4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 514.03 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(benzenesulfonyl)-2-thiophen-2-yl-1,3-oxazol-5-yl]piperazin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 53045035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).