1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid

C18H16ClN3O2S — CID 134210570

IUPAC1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ncnc3cccc(-c4cc(Cl)cs4)c23)C1
InChIInChI=1S/C18H16ClN3O2S/c19-12-7-15(25-9-12)13-4-1-5-14-16(13)17(21-10-20-14)22-6-2-3-11(8-22)18(23)24/h1,4-5,7,9-11H,2-3,6,8H2,(H,23,24)
InChIKeyYILLHMCNMRCDAA-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.31
Rot. Bonds3

About 1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid

1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid (PubChem CID 134210570) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
PubChem CID134210570
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ncnc3cccc(-c4cc(Cl)cs4)c23)C1
InChIInChI=1S/C18H16ClN3O2S/c19-12-7-15(25-9-12)13-4-1-5-14-16(13)17(21-10-20-14)22-6-2-3-11(8-22)18(23)24/h1,4-5,7,9-11H,2-3,6,8H2,(H,23,24)
InChIKeyYILLHMCNMRCDAA-UHFFFAOYSA-N
XLogP4.31
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220226
(3R)-1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220358
(3S)-1-[5-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220216
1-[5-(3-fluorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220206
1-(5-naphthalen-2-ylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134210616
1-(5-piperidin-1-ylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134220212
1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134210414
1-(5-morpholin-4-ylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134220166
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide
CID 134210536
1-[5-(4-acetamidocyclohexa-1,3-dien-1-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 142278618
1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220246
3-[1-[5-(3,5-dimethylphenyl)quinazolin-4-yl]piperidin-3-yl]-3-oxopropanoic acid
CID 142278514

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid (CID 134210570) is 1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2ncnc3cccc(-c4cc(Cl)cs4)c23)C1.
What is the InChIKey of 1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is YILLHMCNMRCDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c19-12-7-15(25-9-12)13-4-1-5-14-16(13)17(21-10-20-14)22-6-2-3-11(8-22)18(23)24/h1,4-5,7,9-11H,2-3,6,8H2,(H,23,24).
What are the key properties of 1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 373.87 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorothiophen-2-yl)quinazolin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134210570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).