copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine

C27H24CuN10S3+2 — CID 169285977

IUPACcopper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine
SMILES[Cu+2].c1ccc(-c2csc(NCN(CNc3nc(-c4ccccn4)cs3)CNc3nc(-c4ccccn4)cs3)n2)nc1
InChIInChI=1S/C27H24N10S3.Cu/c1-4-10-28-19(7-1)22-13-38-25(34-22)31-16-37(17-32-26-35-23(14-39-26)20-8-2-5-11-29-20)18-33-27-36-24(15-40-27)21-9-3-6-12-30-21;/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36);/q;+2
InChIKeyWDHRRLMNDMLEJE-UHFFFAOYSA-N
MW648.31 g/mol
LogP6.05
Rot. Bonds12

About copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine

copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine (PubChem CID 169285977) has the molecular formula C27H24CuN10S3+2 and a molecular weight of 648.31 g/mol. Its IUPAC name is copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine.

Molecular Properties

Compound Namecopper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine
PubChem CID169285977
Molecular FormulaC27H24CuN10S3+2
Molecular Weight648.31 g/mol
Exact Mass647.06
IUPAC Namecopper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine
SMILES[Cu+2].c1ccc(-c2csc(NCN(CNc3nc(-c4ccccn4)cs3)CNc3nc(-c4ccccn4)cs3)n2)nc1
InChIInChI=1S/C27H24N10S3.Cu/c1-4-10-28-19(7-1)22-13-38-25(34-22)31-16-37(17-32-26-35-23(14-39-26)20-8-2-5-11-29-20)18-33-27-36-24(15-40-27)21-9-3-6-12-30-21;/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36);/q;+2
InChIKeyWDHRRLMNDMLEJE-UHFFFAOYSA-N
XLogP6.05
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.31
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine?
The IUPAC name of copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine (CID 169285977) is copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine.
What is the SMILES notation for copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine?
The canonical SMILES for copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine is [Cu+2].c1ccc(-c2csc(NCN(CNc3nc(-c4ccccn4)cs3)CNc3nc(-c4ccccn4)cs3)n2)nc1.
What is the InChIKey of copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine?
The InChIKey is WDHRRLMNDMLEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N10S3.Cu/c1-4-10-28-19(7-1)22-13-38-25(34-22)31-16-37(17-32-26-35-23(14-39-26)20-8-2-5-11-29-20)18-33-27-36-24(15-40-27)21-9-3-6-12-30-21;/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36);/q;+2.
What are the key properties of copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine?
copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine has a molecular weight of 648.31 g/mol, XLogP of 6.05, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for copper N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine is sourced from PubChem (CID 169285977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).