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

C26H26N4O2S — CID 141482486

IUPACN-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3ncc(C)s3)c2)cc1
InChIInChI=1S/C26H26N4O2S/c1-17-9-11-20(12-10-17)16-28-25(31)22-7-4-6-21(14-22)19(3)32-23-8-5-13-27-24(23)30-26-29-15-18(2)33-26/h4-15,19H,16H2,1-3H3,(H,28,31)(H,27,29,30)
InChIKeyVAJXHAWDCGUEJY-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.97
Rot. Bonds8

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

N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide (PubChem CID 141482486) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide
PubChem CID141482486
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3ncc(C)s3)c2)cc1
InChIInChI=1S/C26H26N4O2S/c1-17-9-11-20(12-10-17)16-28-25(31)22-7-4-6-21(14-22)19(3)32-23-8-5-13-27-24(23)30-26-29-15-18(2)33-26/h4-15,19H,16H2,1-3H3,(H,28,31)(H,27,29,30)
InChIKeyVAJXHAWDCGUEJY-UHFFFAOYSA-N
XLogP5.97
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide (CID 141482486) is N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide is Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3ncc(C)s3)c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide?
The InChIKey is VAJXHAWDCGUEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-17-9-11-20(12-10-17)16-28-25(31)22-7-4-6-21(14-22)19(3)32-23-8-5-13-27-24(23)30-26-29-15-18(2)33-26/h4-15,19H,16H2,1-3H3,(H,28,31)(H,27,29,30).
What are the key properties of N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide?
N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide has a molecular weight of 458.59 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-[1-[[2-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide is sourced from PubChem (CID 141482486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).