2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide

C16H18N6O2S2 — CID 6497772

IUPAC2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1=NCCS1
InChIInChI=1S/C16H18N6O2S2/c1-22-12(9-13(23)18-11-5-3-2-4-6-11)20-21-16(22)26-10-14(24)19-15-17-7-8-25-15/h2-6H,7-10H2,1H3,(H,18,23)(H,17,19,24)
InChIKeyIYXBRWYBSWRACD-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.31
Rot. Bonds6

About 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide

2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide (PubChem CID 6497772) has the molecular formula C16H18N6O2S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
PubChem CID6497772
Molecular FormulaC16H18N6O2S2
Molecular Weight390.49 g/mol
Exact Mass390.09
IUPAC Name2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1=NCCS1
InChIInChI=1S/C16H18N6O2S2/c1-22-12(9-13(23)18-11-5-3-2-4-6-11)20-21-16(22)26-10-14(24)19-15-17-7-8-25-15/h2-6H,7-10H2,1H3,(H,18,23)(H,17,19,24)
InChIKeyIYXBRWYBSWRACD-UHFFFAOYSA-N
XLogP1.31
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide (CID 6497772) is 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide is Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1=NCCS1.
What is the InChIKey of 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The InChIKey is IYXBRWYBSWRACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S2/c1-22-12(9-13(23)18-11-5-3-2-4-6-11)20-21-16(22)26-10-14(24)19-15-17-7-8-25-15/h2-6H,7-10H2,1H3,(H,18,23)(H,17,19,24).
What are the key properties of 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide has a molecular weight of 390.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide is sourced from PubChem (CID 6497772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).