1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one

C20H28N4OS — CID 87019031

IUPAC1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CCc3cccnc3)CC2)cs1
InChIInChI=1S/C20H28N4OS/c1-20(2,3)19-22-17(15-26-19)14-23-9-11-24(12-10-23)18(25)7-6-16-5-4-8-21-13-16/h4-5,8,13,15H,6-7,9-12,14H2,1-3H3
InChIKeyYTRHMJGDPMYMOS-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.11
Rot. Bonds5

About 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one

1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 87019031) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID87019031
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CCc3cccnc3)CC2)cs1
InChIInChI=1S/C20H28N4OS/c1-20(2,3)19-22-17(15-26-19)14-23-9-11-24(12-10-23)18(25)7-6-16-5-4-8-21-13-16/h4-5,8,13,15H,6-7,9-12,14H2,1-3H3
InChIKeyYTRHMJGDPMYMOS-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one with MolForge

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Related Compounds

1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 30086719
4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857693
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 95752335
3-phenyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30463070
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70731899
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806232
3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982492
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-cyclopropylethanone
CID 166185003
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806565
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95752483

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 87019031) is 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one is CC(C)(C)c1nc(CN2CCN(C(=O)CCc3cccnc3)CC2)cs1.
What is the InChIKey of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is YTRHMJGDPMYMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-20(2,3)19-22-17(15-26-19)14-23-9-11-24(12-10-23)18(25)7-6-16-5-4-8-21-13-16/h4-5,8,13,15H,6-7,9-12,14H2,1-3H3.
What are the key properties of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 372.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 87019031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).