N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine

C22H20ClN3OS — CID 75399710

IUPACN-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine
SMILESClc1ccc(Cc2nc(CN(Cc3cccnc3)Cc3ccco3)cs2)cc1
InChIInChI=1S/C22H20ClN3OS/c23-19-7-5-17(6-8-19)11-22-25-20(16-28-22)14-26(15-21-4-2-10-27-21)13-18-3-1-9-24-12-18/h1-10,12,16H,11,13-15H2
InChIKeyVZSFVGGULNVTTD-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.58
Rot. Bonds8

About N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine

N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine (PubChem CID 75399710) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine
PubChem CID75399710
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC NameN-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine
SMILESClc1ccc(Cc2nc(CN(Cc3cccnc3)Cc3ccco3)cs2)cc1
InChIInChI=1S/C22H20ClN3OS/c23-19-7-5-17(6-8-19)11-22-25-20(16-28-22)14-26(15-21-4-2-10-27-21)13-18-3-1-9-24-12-18/h1-10,12,16H,11,13-15H2
InChIKeyVZSFVGGULNVTTD-UHFFFAOYSA-N
XLogP5.58
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine (CID 75399710) is N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine is Clc1ccc(Cc2nc(CN(Cc3cccnc3)Cc3ccco3)cs2)cc1.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine?
The InChIKey is VZSFVGGULNVTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c23-19-7-5-17(6-8-19)11-22-25-20(16-28-22)14-26(15-21-4-2-10-27-21)13-18-3-1-9-24-12-18/h1-10,12,16H,11,13-15H2.
What are the key properties of N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine?
N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine has a molecular weight of 409.94 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 75399710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).