4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole

C21H22ClN3O3S — CID 3860856

IUPAC4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
SMILESCc1cc(CN2CCC(c3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)CC2)oc1C
InChIInChI=1S/C21H22ClN3O3S/c1-13-9-17(28-14(13)2)11-24-7-5-15(6-8-24)21-23-19(12-29-21)16-3-4-18(22)20(10-16)25(26)27/h3-4,9-10,12,15H,5-8,11H2,1-2H3
InChIKeyBCLDRJRVFVHUEP-UHFFFAOYSA-N
MW431.95 g/mol
LogP5.96
Rot. Bonds5

About 4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole

4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole (PubChem CID 3860856) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
PubChem CID3860856
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
SMILESCc1cc(CN2CCC(c3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)CC2)oc1C
InChIInChI=1S/C21H22ClN3O3S/c1-13-9-17(28-14(13)2)11-24-7-5-15(6-8-24)21-23-19(12-29-21)16-3-4-18(22)20(10-16)25(26)27/h3-4,9-10,12,15H,5-8,11H2,1-2H3
InChIKeyBCLDRJRVFVHUEP-UHFFFAOYSA-N
XLogP5.96
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanone
CID 3771115
1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 3874398
4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
CID 4991180
2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
CID 21061257
1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3846885
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
4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole
CID 62541762
3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile
CID 3260110
N-(4,5-dimethyl-2-nitrophenyl)-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 23911989
[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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole (CID 3860856) is 4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole is Cc1cc(CN2CCC(c3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)CC2)oc1C.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole?
The InChIKey is BCLDRJRVFVHUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-13-9-17(28-14(13)2)11-24-7-5-15(6-8-24)21-23-19(12-29-21)16-3-4-18(22)20(10-16)25(26)27/h3-4,9-10,12,15H,5-8,11H2,1-2H3.
What are the key properties of 4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole?
4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole has a molecular weight of 431.95 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 3860856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).