methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate

C22H30N4O3S — CID 30486291

IUPACmethyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(C(C)(C)C)cs3)CC2)cc1
InChIInChI=1S/C22H30N4O3S/c1-22(2,3)18-15-30-20(24-18)14-26-11-9-25(10-12-26)13-19(27)23-17-7-5-16(6-8-17)21(28)29-4/h5-8,15H,9-14H2,1-4H3,(H,23,27)
InChIKeyLJHUTBBUEFPQRZ-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.98
Rot. Bonds6

About methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 30486291) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID30486291
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Namemethyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(C(C)(C)C)cs3)CC2)cc1
InChIInChI=1S/C22H30N4O3S/c1-22(2,3)18-15-30-20(24-18)14-26-11-9-25(10-12-26)13-19(27)23-17-7-5-16(6-8-17)21(28)29-4/h5-8,15H,9-14H2,1-4H3,(H,23,27)
InChIKeyLJHUTBBUEFPQRZ-UHFFFAOYSA-N
XLogP2.98
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate (CID 30486291) is methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(C(C)(C)C)cs3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is LJHUTBBUEFPQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-22(2,3)18-15-30-20(24-18)14-26-11-9-25(10-12-26)13-19(27)23-17-7-5-16(6-8-17)21(28)29-4/h5-8,15H,9-14H2,1-4H3,(H,23,27).
What are the key properties of methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 430.57 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 30486291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).