3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde

C20H26ClN3O2S — CID 122643474

IUPAC3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde
SMILESCCOc1ncc(CN2CCC(N(C)Cc3c(Cl)cccc3C=O)CC2)s1
InChIInChI=1S/C20H26ClN3O2S/c1-3-26-20-22-11-17(27-20)12-24-9-7-16(8-10-24)23(2)13-18-15(14-25)5-4-6-19(18)21/h4-6,11,14,16H,3,7-10,12-13H2,1-2H3
InChIKeyATFRFYCDATUMSB-UHFFFAOYSA-N
MW407.97 g/mol
LogP4.10
Rot. Bonds8

About 3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde

3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde (PubChem CID 122643474) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde
PubChem CID122643474
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde
SMILESCCOc1ncc(CN2CCC(N(C)Cc3c(Cl)cccc3C=O)CC2)s1
InChIInChI=1S/C20H26ClN3O2S/c1-3-26-20-22-11-17(27-20)12-24-9-7-16(8-10-24)23(2)13-18-15(14-25)5-4-6-19(18)21/h4-6,11,14,16H,3,7-10,12-13H2,1-2H3
InChIKeyATFRFYCDATUMSB-UHFFFAOYSA-N
XLogP4.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde?
The IUPAC name of 3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde (CID 122643474) is 3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde.
What is the SMILES notation for 3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde?
The canonical SMILES for 3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde is CCOc1ncc(CN2CCC(N(C)Cc3c(Cl)cccc3C=O)CC2)s1.
What is the InChIKey of 3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde?
The InChIKey is ATFRFYCDATUMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-3-26-20-22-11-17(27-20)12-24-9-7-16(8-10-24)23(2)13-18-15(14-25)5-4-6-19(18)21/h4-6,11,14,16H,3,7-10,12-13H2,1-2H3.
What are the key properties of 3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde?
3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde has a molecular weight of 407.97 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[[1-[(2-ethoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 122643474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).