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

C25H24N4O2S — CID 141482499

IUPACN-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3nccs3)c2)cc1
InChIInChI=1S/C25H24N4O2S/c1-17-8-10-19(11-9-17)16-28-24(30)21-6-3-5-20(15-21)18(2)31-22-7-4-12-26-23(22)29-25-27-13-14-32-25/h3-15,18H,16H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyZXJZALZEJVEFHH-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.66
Rot. Bonds8

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

N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide (PubChem CID 141482499) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide
PubChem CID141482499
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3nccs3)c2)cc1
InChIInChI=1S/C25H24N4O2S/c1-17-8-10-19(11-9-17)16-28-24(30)21-6-3-5-20(15-21)18(2)31-22-7-4-12-26-23(22)29-25-27-13-14-32-25/h3-15,18H,16H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyZXJZALZEJVEFHH-UHFFFAOYSA-N
XLogP5.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.66
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-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide (CID 141482499) is N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide is Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3nccs3)c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide?
The InChIKey is ZXJZALZEJVEFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-8-10-19(11-9-17)16-28-24(30)21-6-3-5-20(15-21)18(2)31-22-7-4-12-26-23(22)29-25-27-13-14-32-25/h3-15,18H,16H2,1-2H3,(H,28,30)(H,26,27,29).
What are the key properties of N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide?
N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide has a molecular weight of 444.56 g/mol, XLogP of 5.66, 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-(1,3-thiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide is sourced from PubChem (CID 141482499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).