N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C20H17FN6OS2 — CID 31456717

IUPACN-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(CSc2nnc(-c3ccc(F)cc3)n2N)cs1
InChIInChI=1S/C20H17FN6OS2/c1-13(28)26(17-5-3-2-4-6-17)19-23-16(11-29-19)12-30-20-25-24-18(27(20)22)14-7-9-15(21)10-8-14/h2-11H,12,22H2,1H3
InChIKeyFYPHQBXOOGTUJO-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.23
Rot. Bonds6

About N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 31456717) has the molecular formula C20H17FN6OS2 and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID31456717
Molecular FormulaC20H17FN6OS2
Molecular Weight440.53 g/mol
Exact Mass440.09
IUPAC NameN-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(CSc2nnc(-c3ccc(F)cc3)n2N)cs1
InChIInChI=1S/C20H17FN6OS2/c1-13(28)26(17-5-3-2-4-6-17)19-23-16(11-29-19)12-30-20-25-24-18(27(20)22)14-7-9-15(21)10-8-14/h2-11H,12,22H2,1H3
InChIKeyFYPHQBXOOGTUJO-UHFFFAOYSA-N
XLogP4.23
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 4823781
N-[4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 9272803
N-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 4825410
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762775
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989593
N-[4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 37078187
N-[4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 31275750
N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112844708
N-(2-ethylphenyl)-N-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16506660
N-(4-ethylphenyl)-N-[4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 55578534
N-(4-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 33156492
N-[4-[[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 55517514

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 31456717) is N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(CSc2nnc(-c3ccc(F)cc3)n2N)cs1.
What is the InChIKey of N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is FYPHQBXOOGTUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6OS2/c1-13(28)26(17-5-3-2-4-6-17)19-23-16(11-29-19)12-30-20-25-24-18(27(20)22)14-7-9-15(21)10-8-14/h2-11H,12,22H2,1H3.
What are the key properties of N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 440.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 31456717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).