N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H28N6O2S2 — CID 1165870

IUPACN-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCC4)n3C)cs2)cc1
InChIInChI=1S/C22H28N6O2S2/c1-3-30-18-10-8-16(9-11-18)24-21-25-17(13-31-21)12-19-26-27-22(28(19)2)32-14-20(29)23-15-6-4-5-7-15/h8-11,13,15H,3-7,12,14H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyAEVDRZDDTJFCPO-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.16
Rot. Bonds10

About N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1165870) has the molecular formula C22H28N6O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1165870
Molecular FormulaC22H28N6O2S2
Molecular Weight472.64 g/mol
Exact Mass472.17
IUPAC NameN-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCC4)n3C)cs2)cc1
InChIInChI=1S/C22H28N6O2S2/c1-3-30-18-10-8-16(9-11-18)24-21-25-17(13-31-21)12-19-26-27-22(28(19)2)32-14-20(29)23-15-6-4-5-7-15/h8-11,13,15H,3-7,12,14H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyAEVDRZDDTJFCPO-UHFFFAOYSA-N
XLogP4.16
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1165870) is N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCC4)n3C)cs2)cc1.
What is the InChIKey of N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AEVDRZDDTJFCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S2/c1-3-30-18-10-8-16(9-11-18)24-21-25-17(13-31-21)12-19-26-27-22(28(19)2)32-14-20(29)23-15-6-4-5-7-15/h8-11,13,15H,3-7,12,14H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.64 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1165870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).