4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole

C19H19Cl2N3S — CID 4991180

IUPAC4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
SMILESClc1ccc(-c2csc(C3CCN(Cc4ccc[nH]4)CC3)n2)cc1Cl
InChIInChI=1S/C19H19Cl2N3S/c20-16-4-3-14(10-17(16)21)18-12-25-19(23-18)13-5-8-24(9-6-13)11-15-2-1-7-22-15/h1-4,7,10,12-13,22H,5-6,8-9,11H2
InChIKeyJQEDBQXNONZLOM-UHFFFAOYSA-N
MW392.36 g/mol
LogP5.82
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole

4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole (PubChem CID 4991180) has the molecular formula C19H19Cl2N3S and a molecular weight of 392.36 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
PubChem CID4991180
Molecular FormulaC19H19Cl2N3S
Molecular Weight392.36 g/mol
Exact Mass391.07
IUPAC Name4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
SMILESClc1ccc(-c2csc(C3CCN(Cc4ccc[nH]4)CC3)n2)cc1Cl
InChIInChI=1S/C19H19Cl2N3S/c20-16-4-3-14(10-17(16)21)18-12-25-19(23-18)13-5-8-24(9-6-13)11-15-2-1-7-22-15/h1-4,7,10,12-13,22H,5-6,8-9,11H2
InChIKeyJQEDBQXNONZLOM-UHFFFAOYSA-N
XLogP5.82
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'misc_pyrrole_thiaz(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole (CID 4991180) is 4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole is Clc1ccc(-c2csc(C3CCN(Cc4ccc[nH]4)CC3)n2)cc1Cl.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The InChIKey is JQEDBQXNONZLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3S/c20-16-4-3-14(10-17(16)21)18-12-25-19(23-18)13-5-8-24(9-6-13)11-15-2-1-7-22-15/h1-4,7,10,12-13,22H,5-6,8-9,11H2.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole has a molecular weight of 392.36 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 4991180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).