[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone

C21H20Cl2N2O2S2 — CID 3688431

IUPAC[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
SMILESCCOc1ccsc1C(=O)N1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1
InChIInChI=1S/C21H20Cl2N2O2S2/c1-2-27-18-7-10-28-19(18)21(26)25-8-5-13(6-9-25)20-24-17(12-29-20)14-3-4-15(22)16(23)11-14/h3-4,7,10-13H,2,5-6,8-9H2,1H3
InChIKeyWKEBHXDNBAEKTP-UHFFFAOYSA-N
MW467.44 g/mol
LogP6.60
Rot. Bonds5

About [4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone

[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone (PubChem CID 3688431) has the molecular formula C21H20Cl2N2O2S2 and a molecular weight of 467.44 g/mol. Its IUPAC name is [4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
PubChem CID3688431
Molecular FormulaC21H20Cl2N2O2S2
Molecular Weight467.44 g/mol
Exact Mass466.03
IUPAC Name[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
SMILESCCOc1ccsc1C(=O)N1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1
InChIInChI=1S/C21H20Cl2N2O2S2/c1-2-27-18-7-10-28-19(18)21(26)25-8-5-13(6-9-25)20-24-17(12-29-20)14-3-4-15(22)16(23)11-14/h3-4,7,10-13H,2,5-6,8-9H2,1H3
InChIKeyWKEBHXDNBAEKTP-UHFFFAOYSA-N
XLogP6.60
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
The IUPAC name of [4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone (CID 3688431) is [4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone.
What is the SMILES notation for [4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
The canonical SMILES for [4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone is CCOc1ccsc1C(=O)N1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1.
What is the InChIKey of [4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
The InChIKey is WKEBHXDNBAEKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S2/c1-2-27-18-7-10-28-19(18)21(26)25-8-5-13(6-9-25)20-24-17(12-29-20)14-3-4-15(22)16(23)11-14/h3-4,7,10-13H,2,5-6,8-9H2,1H3.
What are the key properties of [4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone?
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone has a molecular weight of 467.44 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone is sourced from PubChem (CID 3688431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).