1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one

C18H21N3O2S — CID 118765110

IUPAC1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one
SMILESCCCCN1CCN(C(=O)c2cccc(-c3nccs3)c2)CC1=O
InChIInChI=1S/C18H21N3O2S/c1-2-3-8-20-9-10-21(13-16(20)22)18(23)15-6-4-5-14(12-15)17-19-7-11-24-17/h4-7,11-12H,2-3,8-10,13H2,1H3
InChIKeyNITCLZQSASJDBM-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.89
Rot. Bonds5

About 1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one

1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one (PubChem CID 118765110) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one
PubChem CID118765110
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one
SMILESCCCCN1CCN(C(=O)c2cccc(-c3nccs3)c2)CC1=O
InChIInChI=1S/C18H21N3O2S/c1-2-3-8-20-9-10-21(13-16(20)22)18(23)15-6-4-5-14(12-15)17-19-7-11-24-17/h4-7,11-12H,2-3,8-10,13H2,1H3
InChIKeyNITCLZQSASJDBM-UHFFFAOYSA-N
XLogP2.89
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one?
The IUPAC name of 1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one (CID 118765110) is 1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one.
What is the SMILES notation for 1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one?
The canonical SMILES for 1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one is CCCCN1CCN(C(=O)c2cccc(-c3nccs3)c2)CC1=O.
What is the InChIKey of 1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one?
The InChIKey is NITCLZQSASJDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-3-8-20-9-10-21(13-16(20)22)18(23)15-6-4-5-14(12-15)17-19-7-11-24-17/h4-7,11-12H,2-3,8-10,13H2,1H3.
What are the key properties of 1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one?
1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one has a molecular weight of 343.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[3-(1,3-thiazol-2-yl)benzoyl]piperazin-2-one is sourced from PubChem (CID 118765110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).