2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C21H25ClN6O2S2 — CID 2945191

IUPAC2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C21H25ClN6O2S2/c1-5-28-18(17(12(2)3)25-19(30)14-8-6-7-9-15(14)22)26-27-21(28)32-11-16(29)24-20-23-13(4)10-31-20/h6-10,12,17H,5,11H2,1-4H3,(H,25,30)(H,23,24,29)
InChIKeyDUIYFKFFQQGACA-UHFFFAOYSA-N
MW493.06 g/mol
LogP4.57
Rot. Bonds9

About 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 2945191) has the molecular formula C21H25ClN6O2S2 and a molecular weight of 493.06 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID2945191
Molecular FormulaC21H25ClN6O2S2
Molecular Weight493.06 g/mol
Exact Mass492.12
IUPAC Name2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C21H25ClN6O2S2/c1-5-28-18(17(12(2)3)25-19(30)14-8-6-7-9-15(14)22)26-27-21(28)32-11-16(29)24-20-23-13(4)10-31-20/h6-10,12,17H,5,11H2,1-4H3,(H,25,30)(H,23,24,29)
InChIKeyDUIYFKFFQQGACA-UHFFFAOYSA-N
XLogP4.57
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.06
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 2945191) is 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is DUIYFKFFQQGACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S2/c1-5-28-18(17(12(2)3)25-19(30)14-8-6-7-9-15(14)22)26-27-21(28)32-11-16(29)24-20-23-13(4)10-31-20/h6-10,12,17H,5,11H2,1-4H3,(H,25,30)(H,23,24,29).
What are the key properties of 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 493.06 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 2945191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).