N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide

C24H24N6O2S — CID 146001063

IUPACN-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide
SMILESNc1ccc(NCCNC(=O)c2ccc(COc3ccccc3-c3csc(N)n3)cc2)nc1
InChIInChI=1S/C24H24N6O2S/c25-18-9-10-22(29-13-18)27-11-12-28-23(31)17-7-5-16(6-8-17)14-32-21-4-2-1-3-19(21)20-15-33-24(26)30-20/h1-10,13,15H,11-12,14,25H2,(H2,26,30)(H,27,29)(H,28,31)
InChIKeyRYVSQIGZZRBLCR-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.79
Rot. Bonds9

About N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide

N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide (PubChem CID 146001063) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide
PubChem CID146001063
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC NameN-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide
SMILESNc1ccc(NCCNC(=O)c2ccc(COc3ccccc3-c3csc(N)n3)cc2)nc1
InChIInChI=1S/C24H24N6O2S/c25-18-9-10-22(29-13-18)27-11-12-28-23(31)17-7-5-16(6-8-17)14-32-21-4-2-1-3-19(21)20-15-33-24(26)30-20/h1-10,13,15H,11-12,14,25H2,(H2,26,30)(H,27,29)(H,28,31)
InChIKeyRYVSQIGZZRBLCR-UHFFFAOYSA-N
XLogP3.79
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide?
The IUPAC name of N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide (CID 146001063) is N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide.
What is the SMILES notation for N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide?
The canonical SMILES for N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide is Nc1ccc(NCCNC(=O)c2ccc(COc3ccccc3-c3csc(N)n3)cc2)nc1.
What is the InChIKey of N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide?
The InChIKey is RYVSQIGZZRBLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c25-18-9-10-22(29-13-18)27-11-12-28-23(31)17-7-5-16(6-8-17)14-32-21-4-2-1-3-19(21)20-15-33-24(26)30-20/h1-10,13,15H,11-12,14,25H2,(H2,26,30)(H,27,29)(H,28,31).
What are the key properties of N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide?
N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide has a molecular weight of 460.56 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzamide is sourced from PubChem (CID 146001063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).