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

C17H18N4O2S — CID 21354778

IUPACmethyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESCCc1nc(-c2ccccc2)sc1-c1cc(CNC(=O)OC)[nH]n1
InChIInChI=1S/C17H18N4O2S/c1-3-13-15(24-16(19-13)11-7-5-4-6-8-11)14-9-12(20-21-14)10-18-17(22)23-2/h4-9H,3,10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyVCIBQASGIKBMNR-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.62
Rot. Bonds5

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

methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (PubChem CID 21354778) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
PubChem CID21354778
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESCCc1nc(-c2ccccc2)sc1-c1cc(CNC(=O)OC)[nH]n1
InChIInChI=1S/C17H18N4O2S/c1-3-13-15(24-16(19-13)11-7-5-4-6-8-11)14-9-12(20-21-14)10-18-17(22)23-2/h4-9H,3,10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyVCIBQASGIKBMNR-UHFFFAOYSA-N
XLogP3.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (CID 21354778) is methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is CCc1nc(-c2ccccc2)sc1-c1cc(CNC(=O)OC)[nH]n1.
What is the InChIKey of methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The InChIKey is VCIBQASGIKBMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-13-15(24-16(19-13)11-7-5-4-6-8-11)14-9-12(20-21-14)10-18-17(22)23-2/h4-9H,3,10H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate has a molecular weight of 342.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(4-ethyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is sourced from PubChem (CID 21354778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).