(3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one

C16H25N3O2S — CID 96577587

IUPAC(3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one
SMILESCCCC[C@H]1C(=O)N(C)CCN1C(=O)CCc1scnc1C
InChIInChI=1S/C16H25N3O2S/c1-4-5-6-13-16(21)18(3)9-10-19(13)15(20)8-7-14-12(2)17-11-22-14/h11,13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyOFVZJDZMOQOYBG-ZDUSSCGKSA-N
MW323.46 g/mol
LogP2.24
Rot. Bonds6

About (3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one

(3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one (PubChem CID 96577587) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one
PubChem CID96577587
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one
SMILESCCCC[C@H]1C(=O)N(C)CCN1C(=O)CCc1scnc1C
InChIInChI=1S/C16H25N3O2S/c1-4-5-6-13-16(21)18(3)9-10-19(13)15(20)8-7-14-12(2)17-11-22-14/h11,13H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyOFVZJDZMOQOYBG-ZDUSSCGKSA-N
XLogP2.24
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one?
The IUPAC name of (3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one (CID 96577587) is (3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one?
The canonical SMILES for (3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one is CCCC[C@H]1C(=O)N(C)CCN1C(=O)CCc1scnc1C.
What is the InChIKey of (3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one?
The InChIKey is OFVZJDZMOQOYBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-4-5-6-13-16(21)18(3)9-10-19(13)15(20)8-7-14-12(2)17-11-22-14/h11,13H,4-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one?
(3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one has a molecular weight of 323.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one is sourced from PubChem (CID 96577587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).