methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate

C20H24N6O2S — CID 10179920

IUPACmethyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCN(C)CC2)n[nH]1
InChIInChI=1S/C20H24N6O2S/c1-25-8-10-26(11-9-25)18-17(29-19(22-18)14-6-4-3-5-7-14)16-12-15(23-24-16)13-21-20(27)28-2/h3-7,12H,8-11,13H2,1-2H3,(H,21,27)(H,23,24)
InChIKeyXGLGFCLVWCRGJZ-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.81
Rot. Bonds5

About methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate

methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate (PubChem CID 10179920) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate
PubChem CID10179920
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Namemethyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCN(C)CC2)n[nH]1
InChIInChI=1S/C20H24N6O2S/c1-25-8-10-26(11-9-25)18-17(29-19(22-18)14-6-4-3-5-7-14)16-12-15(23-24-16)13-21-20(27)28-2/h3-7,12H,8-11,13H2,1-2H3,(H,21,27)(H,23,24)
InChIKeyXGLGFCLVWCRGJZ-UHFFFAOYSA-N
XLogP2.81
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate (CID 10179920) is methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate is COC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCN(C)CC2)n[nH]1.
What is the InChIKey of methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate?
The InChIKey is XGLGFCLVWCRGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-25-8-10-26(11-9-25)18-17(29-19(22-18)14-6-4-3-5-7-14)16-12-15(23-24-16)13-21-20(27)28-2/h3-7,12H,8-11,13H2,1-2H3,(H,21,27)(H,23,24).
What are the key properties of methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate?
methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate has a molecular weight of 412.52 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[4-(4-methylpiperazin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate is sourced from PubChem (CID 10179920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).