4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole

C17H27N5O2S2 — CID 30463427

IUPAC4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(Cc2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C17H27N5O2S2/c1-12-16(13(2)20-19-12)26(23,24)22-8-6-21(7-9-22)10-15-18-14(11-25-15)17(3,4)5/h11H,6-10H2,1-5H3,(H,19,20)
InChIKeyXNZONWDXUZJRAP-UHFFFAOYSA-N
MW397.57 g/mol
LogP2.29
Rot. Bonds4

About 4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole

4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 30463427) has the molecular formula C17H27N5O2S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID30463427
Molecular FormulaC17H27N5O2S2
Molecular Weight397.57 g/mol
Exact Mass397.16
IUPAC Name4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(Cc2nc(C(C)(C)C)cs2)CC1
InChIInChI=1S/C17H27N5O2S2/c1-12-16(13(2)20-19-12)26(23,24)22-8-6-21(7-9-22)10-15-18-14(11-25-15)17(3,4)5/h11H,6-10H2,1-5H3,(H,19,20)
InChIKeyXNZONWDXUZJRAP-UHFFFAOYSA-N
XLogP2.29
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole (CID 30463427) is 4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(Cc2nc(C(C)(C)C)cs2)CC1.
What is the InChIKey of 4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is XNZONWDXUZJRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S2/c1-12-16(13(2)20-19-12)26(23,24)22-8-6-21(7-9-22)10-15-18-14(11-25-15)17(3,4)5/h11H,6-10H2,1-5H3,(H,19,20).
What are the key properties of 4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole?
4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 397.57 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 30463427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).