ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C17H21ClN4O2S — CID 133465683

IUPACethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(Cc3ccc(Cl)cn3)CC2)nc1C
InChIInChI=1S/C17H21ClN4O2S/c1-3-24-16(23)15-12(2)20-17(25-15)22-8-6-21(7-9-22)11-14-5-4-13(18)10-19-14/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyNPOADCMATVNAQW-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.00
Rot. Bonds5

About ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 133465683) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID133465683
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Nameethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(Cc3ccc(Cl)cn3)CC2)nc1C
InChIInChI=1S/C17H21ClN4O2S/c1-3-24-16(23)15-12(2)20-17(25-15)22-8-6-21(7-9-22)11-14-5-4-13(18)10-19-14/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyNPOADCMATVNAQW-UHFFFAOYSA-N
XLogP3.00
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-methylquinoxaline
CID 133465607
1-[(5-chloro-2-pyridinyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine
CID 75498823
ethyl 4-methyl-2-[4-(propylamino)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 67548912
ethyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 60528785
5-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-2-methoxypyrimidine
CID 133465592
ethyl 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 133422517
ethyl 2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68982830
1-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 139002246
1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine
CID 133465587
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 90646796
ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 166341014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 133465683) is ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCN(Cc3ccc(Cl)cn3)CC2)nc1C.
What is the InChIKey of ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NPOADCMATVNAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-3-24-16(23)15-12(2)20-17(25-15)22-8-6-21(7-9-22)11-14-5-4-13(18)10-19-14/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 380.90 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133465683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).