N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

C22H24FN5O3S — CID 2977317

IUPACN-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1
InChIInChI=1S/C22H24FN5O3S/c1-14(24-19(29)12-15-8-10-16(31-3)11-9-15)21-26-27-22(28(21)2)32-13-20(30)25-18-7-5-4-6-17(18)23/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyNLOVXZWWDMSNLE-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.11
Rot. Bonds9

About N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 2977317) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID2977317
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC NameN-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1
InChIInChI=1S/C22H24FN5O3S/c1-14(24-19(29)12-15-8-10-16(31-3)11-9-15)21-26-27-22(28(21)2)32-13-20(30)25-18-7-5-4-6-17(18)23/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyNLOVXZWWDMSNLE-UHFFFAOYSA-N
XLogP3.11
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (CID 2977317) is N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3ccccc3F)n2C)cc1.
What is the InChIKey of N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is NLOVXZWWDMSNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-14(24-19(29)12-15-8-10-16(31-3)11-9-15)21-26-27-22(28(21)2)32-13-20(30)25-18-7-5-4-6-17(18)23/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 457.53 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2977317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).