2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide

C18H18FN5O2S2 — CID 2586514

IUPAC2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C18H18FN5O2S2/c1-2-24-17(14-4-3-9-27-14)22-23-18(24)28-11-16(26)20-10-15(25)21-13-7-5-12(19)6-8-13/h3-9H,2,10-11H2,1H3,(H,20,26)(H,21,25)
InChIKeyDFZXFNFAKFNNMZ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.01
Rot. Bonds8

About 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide

2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 2586514) has the molecular formula C18H18FN5O2S2 and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
PubChem CID2586514
Molecular FormulaC18H18FN5O2S2
Molecular Weight419.51 g/mol
Exact Mass419.09
IUPAC Name2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C18H18FN5O2S2/c1-2-24-17(14-4-3-9-27-14)22-23-18(24)28-11-16(26)20-10-15(25)21-13-7-5-12(19)6-8-13/h3-9H,2,10-11H2,1H3,(H,20,26)(H,21,25)
InChIKeyDFZXFNFAKFNNMZ-UHFFFAOYSA-N
XLogP3.01
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide (CID 2586514) is 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide is CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1cccs1.
What is the InChIKey of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is DFZXFNFAKFNNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S2/c1-2-24-17(14-4-3-9-27-14)22-23-18(24)28-11-16(26)20-10-15(25)21-13-7-5-12(19)6-8-13/h3-9H,2,10-11H2,1H3,(H,20,26)(H,21,25).
What are the key properties of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide?
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 419.51 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2586514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).