3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one

C21H23N3OS2 — CID 30860636

IUPAC3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C21H23N3OS2/c25-21(9-8-17-5-2-1-3-6-17)24-12-10-23(11-13-24)15-20-22-18(16-27-20)19-7-4-14-26-19/h1-7,14,16H,8-13,15H2
InChIKeyFVZZHKNAICYWEY-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.15
Rot. Bonds6

About 3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one

3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 30860636) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID30860636
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C21H23N3OS2/c25-21(9-8-17-5-2-1-3-6-17)24-12-10-23(11-13-24)15-20-22-18(16-27-20)19-7-4-14-26-19/h1-7,14,16H,8-13,15H2
InChIKeyFVZZHKNAICYWEY-UHFFFAOYSA-N
XLogP4.15
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one (CID 30860636) is 3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1.
What is the InChIKey of 3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is FVZZHKNAICYWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c25-21(9-8-17-5-2-1-3-6-17)24-12-10-23(11-13-24)15-20-22-18(16-27-20)19-7-4-14-26-19/h1-7,14,16H,8-13,15H2.
What are the key properties of 3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one?
3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 397.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 30860636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).