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

C24H23N5O2S — CID 141482495

IUPACN-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3nncs3)c2)cc1
InChIInChI=1S/C24H23N5O2S/c1-16-8-10-18(11-9-16)14-26-23(30)20-6-3-5-19(13-20)17(2)31-21-7-4-12-25-22(21)28-24-29-27-15-32-24/h3-13,15,17H,14H2,1-2H3,(H,26,30)(H,25,28,29)
InChIKeyUKPCVTQUBPXJFA-UHFFFAOYSA-N
MW445.55 g/mol
LogP5.06
Rot. Bonds8

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

N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide (PubChem CID 141482495) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide
PubChem CID141482495
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3nncs3)c2)cc1
InChIInChI=1S/C24H23N5O2S/c1-16-8-10-18(11-9-16)14-26-23(30)20-6-3-5-19(13-20)17(2)31-21-7-4-12-25-22(21)28-24-29-27-15-32-24/h3-13,15,17H,14H2,1-2H3,(H,26,30)(H,25,28,29)
InChIKeyUKPCVTQUBPXJFA-UHFFFAOYSA-N
XLogP5.06
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide (CID 141482495) is N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide is Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3nncs3)c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide?
The InChIKey is UKPCVTQUBPXJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-16-8-10-18(11-9-16)14-26-23(30)20-6-3-5-19(13-20)17(2)31-21-7-4-12-25-22(21)28-24-29-27-15-32-24/h3-13,15,17H,14H2,1-2H3,(H,26,30)(H,25,28,29).
What are the key properties of N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide?
N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide has a molecular weight of 445.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-[1-[[2-(1,3,4-thiadiazol-2-ylamino)-3-pyridinyl]oxy]ethyl]benzamide is sourced from PubChem (CID 141482495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).