methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate

C22H21N5O3S — CID 86945927

IUPACmethyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)Cc1csc(-c2ncn[nH]2)n1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H21N5O3S/c1-30-22(29)17(9-14-6-7-15-4-2-3-5-16(15)8-14)11-23-19(28)10-18-12-31-21(26-18)20-24-13-25-27-20/h2-8,12-13,17H,9-11H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyPNVKYRQTESSFRS-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.77
Rot. Bonds8

About methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate

methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate (PubChem CID 86945927) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate
PubChem CID86945927
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Namemethyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)Cc1csc(-c2ncn[nH]2)n1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H21N5O3S/c1-30-22(29)17(9-14-6-7-15-4-2-3-5-16(15)8-14)11-23-19(28)10-18-12-31-21(26-18)20-24-13-25-27-20/h2-8,12-13,17H,9-11H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyPNVKYRQTESSFRS-UHFFFAOYSA-N
XLogP2.77
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate (CID 86945927) is methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate is COC(=O)C(CNC(=O)Cc1csc(-c2ncn[nH]2)n1)Cc1ccc2ccccc2c1.
What is the InChIKey of methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
The InChIKey is PNVKYRQTESSFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-30-22(29)17(9-14-6-7-15-4-2-3-5-16(15)8-14)11-23-19(28)10-18-12-31-21(26-18)20-24-13-25-27-20/h2-8,12-13,17H,9-11H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate has a molecular weight of 435.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(naphthalen-2-ylmethyl)-3-[[2-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 86945927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).