N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C26H34FN5O2S — CID 4124343

IUPACN-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H34FN5O2S/c1-2-3-8-32-22(15-28-24(34)26-12-17-9-18(13-26)11-19(10-17)14-26)30-31-25(32)35-16-23(33)29-21-6-4-20(27)5-7-21/h4-7,17-19H,2-3,8-16H2,1H3,(H,28,34)(H,29,33)
InChIKeyZFUOYQDEGGSKQO-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.78
Rot. Bonds10

About N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 4124343) has the molecular formula C26H34FN5O2S and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID4124343
Molecular FormulaC26H34FN5O2S
Molecular Weight499.66 g/mol
Exact Mass499.24
IUPAC NameN-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H34FN5O2S/c1-2-3-8-32-22(15-28-24(34)26-12-17-9-18(13-26)11-19(10-17)14-26)30-31-25(32)35-16-23(33)29-21-6-4-20(27)5-7-21/h4-7,17-19H,2-3,8-16H2,1H3,(H,28,34)(H,29,33)
InChIKeyZFUOYQDEGGSKQO-UHFFFAOYSA-N
XLogP4.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 4124343) is N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is ZFUOYQDEGGSKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O2S/c1-2-3-8-32-22(15-28-24(34)26-12-17-9-18(13-26)11-19(10-17)14-26)30-31-25(32)35-16-23(33)29-21-6-4-20(27)5-7-21/h4-7,17-19H,2-3,8-16H2,1H3,(H,28,34)(H,29,33).
What are the key properties of N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-butyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 4124343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).