[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C20H25N5OS2 — CID 78903013

IUPAC[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)cs1
InChIInChI=1S/C20H25N5OS2/c1-20(2,3)19-21-14(13-28-19)12-24-6-8-25(9-7-24)18(26)16-11-15(22-23-16)17-5-4-10-27-17/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,23)
InChIKeyJPEYJKVRZHGGRJ-UHFFFAOYSA-N
MW415.59 g/mol
LogP3.85
Rot. Bonds4

About [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 78903013) has the molecular formula C20H25N5OS2 and a molecular weight of 415.59 g/mol. Its IUPAC name is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID78903013
Molecular FormulaC20H25N5OS2
Molecular Weight415.59 g/mol
Exact Mass415.15
IUPAC Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)cs1
InChIInChI=1S/C20H25N5OS2/c1-20(2,3)19-21-14(13-28-19)12-24-6-8-25(9-7-24)18(26)16-11-15(22-23-16)17-5-4-10-27-17/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,23)
InChIKeyJPEYJKVRZHGGRJ-UHFFFAOYSA-N
XLogP3.85
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857678
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19514981
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 70848747
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 78898970
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 55746218
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 78880496
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 78903023
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 78902945
[4-(2-methylphenyl)piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 46856970
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95752483
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516

Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 78903013) is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is CC(C)(C)c1nc(CN2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)cs1.
What is the InChIKey of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is JPEYJKVRZHGGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS2/c1-20(2,3)19-21-14(13-28-19)12-24-6-8-25(9-7-24)18(26)16-11-15(22-23-16)17-5-4-10-27-17/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,23).
What are the key properties of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 415.59 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 78903013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).