methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate

C23H22ClN3O3S — CID 112818778

IUPACmethyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(Cc3ccc(-c4cccc(Cl)c4)s3)CC2)cn1
InChIInChI=1S/C23H22ClN3O3S/c1-30-23(29)20-7-5-17(14-25-20)22(28)27-11-9-26(10-12-27)15-19-6-8-21(31-19)16-3-2-4-18(24)13-16/h2-8,13-14H,9-12,15H2,1H3
InChIKeyJFUMPVHWCJHIPU-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.21
Rot. Bonds5

About methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate

methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate (PubChem CID 112818778) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate
PubChem CID112818778
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Namemethyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(Cc3ccc(-c4cccc(Cl)c4)s3)CC2)cn1
InChIInChI=1S/C23H22ClN3O3S/c1-30-23(29)20-7-5-17(14-25-20)22(28)27-11-9-26(10-12-27)15-19-6-8-21(31-19)16-3-2-4-18(24)13-16/h2-8,13-14H,9-12,15H2,1H3
InChIKeyJFUMPVHWCJHIPU-UHFFFAOYSA-N
XLogP4.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate with MolForge

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Related Compounds

[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399531
[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 112845378
[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 37399558
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 37399745
[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 120899361
5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 86858542
1-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43062593
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 37399862
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 37399738
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[1-(3-chlorophenyl)pyrazol-4-yl]methanone
CID 55876260
1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 37399706
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate (CID 112818778) is methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCN(Cc3ccc(-c4cccc(Cl)c4)s3)CC2)cn1.
What is the InChIKey of methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate?
The InChIKey is JFUMPVHWCJHIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-30-23(29)20-7-5-17(14-25-20)22(28)27-11-9-26(10-12-27)15-19-6-8-21(31-19)16-3-2-4-18(24)13-16/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate?
methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate has a molecular weight of 455.97 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylate is sourced from PubChem (CID 112818778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).