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

C17H20N6O2S2 — CID 6497721

IUPACN-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)c1
InChIInChI=1S/C17H20N6O2S2/c1-11-4-3-5-12(8-11)15(25)19-9-13-21-22-17(23(13)2)27-10-14(24)20-16-18-6-7-26-16/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,25)(H,18,20,24)
InChIKeyAJHWULGTRMNVTL-UHFFFAOYSA-N
MW404.52 g/mol
LogP1.36
Rot. Bonds6

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

N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 6497721) has the molecular formula C17H20N6O2S2 and a molecular weight of 404.52 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]-3-methylbenzamide.

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]-3-methylbenzamide
PubChem CID6497721
Molecular FormulaC17H20N6O2S2
Molecular Weight404.52 g/mol
Exact Mass404.11
IUPAC NameN-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)c1
InChIInChI=1S/C17H20N6O2S2/c1-11-4-3-5-12(8-11)15(25)19-9-13-21-22-17(23(13)2)27-10-14(24)20-16-18-6-7-26-16/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,25)(H,18,20,24)
InChIKeyAJHWULGTRMNVTL-UHFFFAOYSA-N
XLogP1.36
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-3-methylbenzamide?
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]-3-methylbenzamide (CID 6497721) is N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.
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]-3-methylbenzamide?
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]-3-methylbenzamide is Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)c1.
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]-3-methylbenzamide?
The InChIKey is AJHWULGTRMNVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S2/c1-11-4-3-5-12(8-11)15(25)19-9-13-21-22-17(23(13)2)27-10-14(24)20-16-18-6-7-26-16/h3-5,8H,6-7,9-10H2,1-2H3,(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]-3-methylbenzamide?
N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 404.52 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-methylbenzamide is sourced from PubChem (CID 6497721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).