2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C17H18N6O3S2 — CID 6500294

IUPAC2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1C
InChIInChI=1S/C17H18N6O3S2/c1-23-13(9-19-15(25)11-5-3-4-6-12(11)26-2)21-22-17(23)28-10-14(24)20-16-18-7-8-27-16/h3-8H,9-10H2,1-2H3,(H,19,25)(H,18,20,24)
InChIKeyBUJCNLAPOSPBLP-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.94
Rot. Bonds8

About 2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 6500294) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID6500294
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC Name2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1C
InChIInChI=1S/C17H18N6O3S2/c1-23-13(9-19-15(25)11-5-3-4-6-12(11)26-2)21-22-17(23)28-10-14(24)20-16-18-7-8-27-16/h3-8H,9-10H2,1-2H3,(H,19,25)(H,18,20,24)
InChIKeyBUJCNLAPOSPBLP-UHFFFAOYSA-N
XLogP1.94
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 6500294) is 2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1C.
What is the InChIKey of 2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is BUJCNLAPOSPBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c1-23-13(9-19-15(25)11-5-3-4-6-12(11)26-2)21-22-17(23)28-10-14(24)20-16-18-7-8-27-16/h3-8H,9-10H2,1-2H3,(H,19,25)(H,18,20,24).
What are the key properties of 2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 418.50 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 6500294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).