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

C19H22N6O2S — CID 10272191

IUPACmethyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCNCC2)n[nH]1
InChIInChI=1S/C19H22N6O2S/c1-27-19(26)21-12-14-11-15(24-23-14)16-17(25-9-7-20-8-10-25)22-18(28-16)13-5-3-2-4-6-13/h2-6,11,20H,7-10,12H2,1H3,(H,21,26)(H,23,24)
InChIKeyZMJLIDCTSMLBEP-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.47
Rot. Bonds5

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

methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (PubChem CID 10272191) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
PubChem CID10272191
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Namemethyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCNCC2)n[nH]1
InChIInChI=1S/C19H22N6O2S/c1-27-19(26)21-12-14-11-15(24-23-14)16-17(25-9-7-20-8-10-25)22-18(28-16)13-5-3-2-4-6-13/h2-6,11,20H,7-10,12H2,1H3,(H,21,26)(H,23,24)
InChIKeyZMJLIDCTSMLBEP-UHFFFAOYSA-N
XLogP2.47
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (CID 10272191) is methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is COC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCNCC2)n[nH]1.
What is the InChIKey of methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The InChIKey is ZMJLIDCTSMLBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-27-19(26)21-12-14-11-15(24-23-14)16-17(25-9-7-20-8-10-25)22-18(28-16)13-5-3-2-4-6-13/h2-6,11,20H,7-10,12H2,1H3,(H,21,26)(H,23,24).
What are the key properties of methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate has a molecular weight of 398.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(2-phenyl-4-piperazin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is sourced from PubChem (CID 10272191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).