methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate

C17H22N4O2S — CID 120899411

IUPACmethyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3cnc(N)s3)C(C)C2)cc1
InChIInChI=1S/C17H22N4O2S/c1-12-10-21(14-5-3-13(4-6-14)16(22)23-2)8-7-20(12)11-15-9-19-17(18)24-15/h3-6,9,12H,7-8,10-11H2,1-2H3,(H2,18,19)
InChIKeyMBVMQSVXSKSVNE-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.22
Rot. Bonds4

About methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate

methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate (PubChem CID 120899411) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
PubChem CID120899411
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Namemethyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3cnc(N)s3)C(C)C2)cc1
InChIInChI=1S/C17H22N4O2S/c1-12-10-21(14-5-3-13(4-6-14)16(22)23-2)8-7-20(12)11-15-9-19-17(18)24-15/h3-6,9,12H,7-8,10-11H2,1-2H3,(H2,18,19)
InChIKeyMBVMQSVXSKSVNE-UHFFFAOYSA-N
XLogP2.22
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate (CID 120899411) is methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(Cc3cnc(N)s3)C(C)C2)cc1.
What is the InChIKey of methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate?
The InChIKey is MBVMQSVXSKSVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-10-21(14-5-3-13(4-6-14)16(22)23-2)8-7-20(12)11-15-9-19-17(18)24-15/h3-6,9,12H,7-8,10-11H2,1-2H3,(H2,18,19).
What are the key properties of methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate?
methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate has a molecular weight of 346.46 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 120899411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).