4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole

C20H29N3O3S2 — CID 30463429

IUPAC4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCN(Cc3nc(C(C)(C)C)cs3)CC2)cc1
InChIInChI=1S/C20H29N3O3S2/c1-5-26-16-6-8-17(9-7-16)28(24,25)23-12-10-22(11-13-23)14-19-21-18(15-27-19)20(2,3)4/h6-9,15H,5,10-14H2,1-4H3
InChIKeyVLBVDCRBYWWRJJ-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.35
Rot. Bonds6

About 4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole

4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 30463429) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
PubChem CID30463429
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC Name4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCN(Cc3nc(C(C)(C)C)cs3)CC2)cc1
InChIInChI=1S/C20H29N3O3S2/c1-5-26-16-6-8-17(9-7-16)28(24,25)23-12-10-22(11-13-23)14-19-21-18(15-27-19)20(2,3)4/h6-9,15H,5,10-14H2,1-4H3
InChIKeyVLBVDCRBYWWRJJ-UHFFFAOYSA-N
XLogP3.35
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463697
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
1-tert-butyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 113074890
1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane
CID 95751370
5-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
CID 32873847
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 25191881
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463647
7-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42912158
2-ethyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 31418875
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 4882768
1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 8746856

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (CID 30463429) is 4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is CCOc1ccc(S(=O)(=O)N2CCN(Cc3nc(C(C)(C)C)cs3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is VLBVDCRBYWWRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-5-26-16-6-8-17(9-7-16)28(24,25)23-12-10-22(11-13-23)14-19-21-18(15-27-19)20(2,3)4/h6-9,15H,5,10-14H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 423.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 30463429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).