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

C18H22N6O2S2 — CID 6497725

IUPACN-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1=NCCS1
InChIInChI=1S/C18H22N6O2S2/c1-3-24-14(10-20-16(26)13-6-4-5-12(2)9-13)22-23-18(24)28-11-15(25)21-17-19-7-8-27-17/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,20,26)(H,19,21,25)
InChIKeyDUSYJOLRQAABCV-UHFFFAOYSA-N
MW418.55 g/mol
LogP1.85
Rot. Bonds7

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

N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 6497725) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-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-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
PubChem CID6497725
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC NameN-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1=NCCS1
InChIInChI=1S/C18H22N6O2S2/c1-3-24-14(10-20-16(26)13-6-4-5-12(2)9-13)22-23-18(24)28-11-15(25)21-17-19-7-8-27-17/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,20,26)(H,19,21,25)
InChIKeyDUSYJOLRQAABCV-UHFFFAOYSA-N
XLogP1.85
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 51.85
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-ethyl-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-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 6497725) is N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-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-ethyl-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-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)NC1=NCCS1.
What is the InChIKey of N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The InChIKey is DUSYJOLRQAABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-3-24-14(10-20-16(26)13-6-4-5-12(2)9-13)22-23-18(24)28-11-15(25)21-17-19-7-8-27-17/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,20,26)(H,19,21,25).
What are the key properties of N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 418.55 g/mol, XLogP of 1.85, 7 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-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 6497725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).