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

C18H24N4OS — CID 119839413

IUPAC3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H24N4OS/c1-14(19)11-17(23)22-9-7-21(8-10-22)12-16-13-24-18(20-16)15-5-3-2-4-6-15/h2-6,13-14H,7-12,19H2,1H3
InChIKeyJIYGVQFZGBBIKC-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.19
Rot. Bonds5

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

3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 119839413) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID119839413
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H24N4OS/c1-14(19)11-17(23)22-9-7-21(8-10-22)12-16-13-24-18(20-16)15-5-3-2-4-6-15/h2-6,13-14H,7-12,19H2,1H3
InChIKeyJIYGVQFZGBBIKC-UHFFFAOYSA-N
XLogP2.19
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-methoxy-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 120595004
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470
3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502707
3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857685
3-phenyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30463070
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
2-(2-methylphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463139
2-(2-methoxyphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30086333
3,5-dimethyl-N-[2-oxo-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethyl]benzamide
CID 24608847
2-phenyl-4-[[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 60501855
(2,2-dichloro-1-methylcyclopropyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 43045614
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 55683750

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one (CID 119839413) is 3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one is CC(N)CC(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is JIYGVQFZGBBIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14(19)11-17(23)22-9-7-21(8-10-22)12-16-13-24-18(20-16)15-5-3-2-4-6-15/h2-6,13-14H,7-12,19H2,1H3.
What are the key properties of 3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 344.48 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 119839413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).