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'}

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Related Compounds

ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 102973247
ethyl 2-piperazin-1-yl-4-propan-2-yl-1,3-thiazole-5-carboxylate
CID 57037408
ethyl 2-(azepan-1-yl)-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 102973232
ethyl 2-piperidin-1-yl-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
CID 70881073
ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 133465683
ethyl 4-methyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 46397674
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372444
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 133422517
ethyl 2-(azetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 138688419

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).