1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone

C26H22ClN3O2S — CID 149091514

IUPAC1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone
SMILESO=C(Cc1ccc(C2=CN=C(CC(=O)C3(c4cccc(Cl)c4)CCC3)C2)nc1)c1cscn1
InChIInChI=1S/C26H22ClN3O2S/c27-20-4-1-3-19(11-20)26(7-2-8-26)25(32)12-21-10-18(14-28-21)22-6-5-17(13-29-22)9-24(31)23-15-33-16-30-23/h1,3-6,11,13-16H,2,7-10,12H2
InChIKeyQSLXNQPBADUNEV-UHFFFAOYSA-N
MW476.00 g/mol
LogP5.88
Rot. Bonds8

About 1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone

1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone (PubChem CID 149091514) has the molecular formula C26H22ClN3O2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone
PubChem CID149091514
Molecular FormulaC26H22ClN3O2S
Molecular Weight476.00 g/mol
Exact Mass475.11
IUPAC Name1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone
SMILESO=C(Cc1ccc(C2=CN=C(CC(=O)C3(c4cccc(Cl)c4)CCC3)C2)nc1)c1cscn1
InChIInChI=1S/C26H22ClN3O2S/c27-20-4-1-3-19(11-20)26(7-2-8-26)25(32)12-21-10-18(14-28-21)22-6-5-17(13-29-22)9-24(31)23-15-33-16-30-23/h1,3-6,11,13-16H,2,7-10,12H2
InChIKeyQSLXNQPBADUNEV-UHFFFAOYSA-N
XLogP5.88
TPSA72.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone (CID 149091514) is 1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone is O=C(Cc1ccc(C2=CN=C(CC(=O)C3(c4cccc(Cl)c4)CCC3)C2)nc1)c1cscn1.
What is the InChIKey of 1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone?
The InChIKey is QSLXNQPBADUNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S/c27-20-4-1-3-19(11-20)26(7-2-8-26)25(32)12-21-10-18(14-28-21)22-6-5-17(13-29-22)9-24(31)23-15-33-16-30-23/h1,3-6,11,13-16H,2,7-10,12H2.
What are the key properties of 1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone?
1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone has a molecular weight of 476.00 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 149091514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).