2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

C16H15FN6O2S2 — CID 4852284

IUPAC2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)CSc1nnc(Cc2ccccc2F)n1N
InChIInChI=1S/C16H15FN6O2S2/c17-11-4-2-1-3-9(11)7-12-21-22-16(23(12)19)27-8-13(24)20-15-10(14(18)25)5-6-26-15/h1-6H,7-8,19H2,(H2,18,25)(H,20,24)
InChIKeyMLEGDSHYQLFXQD-UHFFFAOYSA-N
MW406.47 g/mol
LogP1.61
Rot. Bonds7

About 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 4852284) has the molecular formula C16H15FN6O2S2 and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
PubChem CID4852284
Molecular FormulaC16H15FN6O2S2
Molecular Weight406.47 g/mol
Exact Mass406.07
IUPAC Name2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)CSc1nnc(Cc2ccccc2F)n1N
InChIInChI=1S/C16H15FN6O2S2/c17-11-4-2-1-3-9(11)7-12-21-22-16(23(12)19)27-8-13(24)20-15-10(14(18)25)5-6-26-15/h1-6H,7-8,19H2,(H2,18,25)(H,20,24)
InChIKeyMLEGDSHYQLFXQD-UHFFFAOYSA-N
XLogP1.61
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
methyl 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2636640
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2637386
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2636677
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4847278
2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4793625
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 3306327
2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 16600406
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2543070
2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2662711
2-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 43249185
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2637438

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (CID 4852284) is 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is NC(=O)c1ccsc1NC(=O)CSc1nnc(Cc2ccccc2F)n1N.
What is the InChIKey of 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is MLEGDSHYQLFXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O2S2/c17-11-4-2-1-3-9(11)7-12-21-22-16(23(12)19)27-8-13(24)20-15-10(14(18)25)5-6-26-15/h1-6H,7-8,19H2,(H2,18,25)(H,20,24).
What are the key properties of 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 4852284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).