ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate

C15H16F2IN5O2S — CID 166341014

IUPACethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(c3ncc(I)cn3)CC2)nc1C(F)F
InChIInChI=1S/C15H16F2IN5O2S/c1-2-25-13(24)11-10(12(16)17)21-15(26-11)23-5-3-22(4-6-23)14-19-7-9(18)8-20-14/h7-8,12H,2-6H2,1H3
InChIKeyOVJKZUKMKLNLGU-UHFFFAOYSA-N
MW495.29 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 166341014) has the molecular formula C15H16F2IN5O2S and a molecular weight of 495.29 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID166341014
Molecular FormulaC15H16F2IN5O2S
Molecular Weight495.29 g/mol
Exact Mass495.00
IUPAC Nameethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(c3ncc(I)cn3)CC2)nc1C(F)F
InChIInChI=1S/C15H16F2IN5O2S/c1-2-25-13(24)11-10(12(16)17)21-15(26-11)23-5-3-22(4-6-23)14-19-7-9(18)8-20-14/h7-8,12H,2-6H2,1H3
InChIKeyOVJKZUKMKLNLGU-UHFFFAOYSA-N
XLogP2.98
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 166341014) is ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCN(c3ncc(I)cn3)CC2)nc1C(F)F.
What is the InChIKey of ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is OVJKZUKMKLNLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2IN5O2S/c1-2-25-13(24)11-10(12(16)17)21-15(26-11)23-5-3-22(4-6-23)14-19-7-9(18)8-20-14/h7-8,12H,2-6H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 495.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 166341014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).