N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

C23H36N4OS+2 — CID 9173781

IUPACN-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)c1ccc(-c2csc(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C23H34N4OS/c1-17(2)18-6-8-19(9-7-18)20-16-29-22(24-20)15-27-12-10-26(11-13-27)14-21(28)25-23(3,4)5/h6-9,16-17H,10-15H2,1-5H3,(H,25,28)/p+2
InChIKeyPMOWOPLYTGQEPO-UHFFFAOYSA-P
MW416.64 g/mol
LogP1.13
Rot. Bonds6

About N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9173781) has the molecular formula C23H36N4OS+2 and a molecular weight of 416.64 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9173781
Molecular FormulaC23H36N4OS+2
Molecular Weight416.64 g/mol
Exact Mass416.26
IUPAC NameN-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)c1ccc(-c2csc(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C23H34N4OS/c1-17(2)18-6-8-19(9-7-18)20-16-29-22(24-20)15-27-12-10-26(11-13-27)14-21(28)25-23(3,4)5/h6-9,16-17H,10-15H2,1-5H3,(H,25,28)/p+2
InChIKeyPMOWOPLYTGQEPO-UHFFFAOYSA-P
XLogP1.13
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923628
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300692
N-ethyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 55027194
N-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62544495
1-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2,5-dione
CID 55921814
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
N-[2-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]ethyl]cyclopropanamine
CID 82103497
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131416
N-(2-methylpropyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 60642186
N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385311
1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 71691474
2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]sulfonyl]acetic acid
CID 141124885

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9173781) is N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is CC(C)c1ccc(-c2csc(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PMOWOPLYTGQEPO-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H34N4OS/c1-17(2)18-6-8-19(9-7-18)20-16-29-22(24-20)15-27-12-10-26(11-13-27)14-21(28)25-23(3,4)5/h6-9,16-17H,10-15H2,1-5H3,(H,25,28)/p+2.
What are the key properties of N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 416.64 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9173781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).