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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Related Compounds

3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile
CID 3260110
ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate
CID 3743735
3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole
CID 3766322
3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 3738397
4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
CID 3860856
4-(3-chloro-4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazole
CID 62541433
1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 3718508
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3688431
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 3839677
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4,5-dichloro-1,2-thiazol-3-yl)methanone
CID 3872371
4-(3,4-dichlorophenyl)-2-piperidin-2-yl-1,3-thiazole
CID 62539823
(2R)-3-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propane-1,2-diol
CID 58246469

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).