1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one

C15H17BrN4OS — CID 56798714

IUPAC1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
SMILESO=C(CCc1nccs1)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C15H17BrN4OS/c16-12-1-2-13(18-11-12)19-6-8-20(9-7-19)15(21)4-3-14-17-5-10-22-14/h1-2,5,10-11H,3-4,6-9H2
InChIKeyABDWDAVUUTUIGU-UHFFFAOYSA-N
MW381.30 g/mol
LogP2.58
Rot. Bonds4

About 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one

1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one (PubChem CID 56798714) has the molecular formula C15H17BrN4OS and a molecular weight of 381.30 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
PubChem CID56798714
Molecular FormulaC15H17BrN4OS
Molecular Weight381.30 g/mol
Exact Mass380.03
IUPAC Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
SMILESO=C(CCc1nccs1)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C15H17BrN4OS/c16-12-1-2-13(18-11-12)19-6-8-20(9-7-19)15(21)4-3-14-17-5-10-22-14/h1-2,5,10-11H,3-4,6-9H2
InChIKeyABDWDAVUUTUIGU-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one (CID 56798714) is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one is O=C(CCc1nccs1)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The InChIKey is ABDWDAVUUTUIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4OS/c16-12-1-2-13(18-11-12)19-6-8-20(9-7-19)15(21)4-3-14-17-5-10-22-14/h1-2,5,10-11H,3-4,6-9H2.
What are the key properties of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one has a molecular weight of 381.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 56798714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).