2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

C18H19Cl2N3O2S — CID 1002252

IUPAC2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIInChI=1S/C18H19Cl2N3O2S/c19-13-12(11-10-21-18(26-11)23-8-2-1-3-9-23)16(24)14(20)15(17(13)25)22-6-4-5-7-22/h10H,1-9H2
InChIKeyIXRSIRKFULYLJM-UHFFFAOYSA-N
MW412.34 g/mol
LogP3.78
Rot. Bonds3

About 2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 1002252) has the molecular formula C18H19Cl2N3O2S and a molecular weight of 412.34 g/mol. Its IUPAC name is 2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID1002252
Molecular FormulaC18H19Cl2N3O2S
Molecular Weight412.34 g/mol
Exact Mass411.06
IUPAC Name2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
InChIInChI=1S/C18H19Cl2N3O2S/c19-13-12(11-10-21-18(26-11)23-8-2-1-3-9-23)16(24)14(20)15(17(13)25)22-6-4-5-7-22/h10H,1-9H2
InChIKeyIXRSIRKFULYLJM-UHFFFAOYSA-N
XLogP3.78
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (CID 1002252) is 2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(N2CCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1.
What is the InChIKey of 2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IXRSIRKFULYLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S/c19-13-12(11-10-21-18(26-11)23-8-2-1-3-9-23)16(24)14(20)15(17(13)25)22-6-4-5-7-22/h10H,1-9H2.
What are the key properties of 2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 412.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(2-piperidin-1-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 1002252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).