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

C19H20FN5O3S — CID 4821798

IUPACN-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1C
InChIInChI=1S/C19H20FN5O3S/c1-12-15(8-9-28-12)18-22-23-19(25(18)3)29-11-17(27)24(2)10-16(26)21-14-6-4-13(20)5-7-14/h4-9H,10-11H2,1-3H3,(H,21,26)
InChIKeyAXPDPLTVWCNVJT-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.71
Rot. Bonds7

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

N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 4821798) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID4821798
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC NameN-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1C
InChIInChI=1S/C19H20FN5O3S/c1-12-15(8-9-28-12)18-22-23-19(25(18)3)29-11-17(27)24(2)10-16(26)21-14-6-4-13(20)5-7-14/h4-9H,10-11H2,1-3H3,(H,21,26)
InChIKeyAXPDPLTVWCNVJT-UHFFFAOYSA-N
XLogP2.71
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 25401808
N-(furan-2-ylmethyl)-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40681881
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8806998
N-[4-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7560957
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 8807218
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214022
N-(4-fluorophenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-methylamino]acetamide
CID 16520353
butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 29322147
N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817835
N-(2,6-dimethylphenyl)-2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
CID 9342731
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807034

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (CID 4821798) is N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is Cc1occc1-c1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1C.
What is the InChIKey of N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is AXPDPLTVWCNVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-12-15(8-9-28-12)18-22-23-19(25(18)3)29-11-17(27)24(2)10-16(26)21-14-6-4-13(20)5-7-14/h4-9H,10-11H2,1-3H3,(H,21,26).
What are the key properties of N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[methyl-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 4821798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).