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

C17H20N6O3S2 — CID 6497706

IUPACN-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1
InChIInChI=1S/C17H20N6O3S2/c1-23-13(9-19-15(25)11-3-5-12(26-2)6-4-11)21-22-17(23)28-10-14(24)20-16-18-7-8-27-16/h3-6H,7-10H2,1-2H3,(H,19,25)(H,18,20,24)
InChIKeyPWUAXJOVNRXLDZ-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.06
Rot. Bonds7

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

N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 6497706) has the molecular formula C17H20N6O3S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID6497706
Molecular FormulaC17H20N6O3S2
Molecular Weight420.52 g/mol
Exact Mass420.10
IUPAC NameN-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1
InChIInChI=1S/C17H20N6O3S2/c1-23-13(9-19-15(25)11-3-5-12(26-2)6-4-11)21-22-17(23)28-10-14(24)20-16-18-7-8-27-16/h3-6H,7-10H2,1-2H3,(H,19,25)(H,18,20,24)
InChIKeyPWUAXJOVNRXLDZ-UHFFFAOYSA-N
XLogP1.06
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 6497706) is N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1.
What is the InChIKey of N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is PWUAXJOVNRXLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S2/c1-23-13(9-19-15(25)11-3-5-12(26-2)6-4-11)21-22-17(23)28-10-14(24)20-16-18-7-8-27-16/h3-6H,7-10H2,1-2H3,(H,19,25)(H,18,20,24).
What are the key properties of N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 420.52 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 6497706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).