5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C18H19FN6O3S3 — CID 42954105

IUPAC5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCn1c(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19FN6O3S3/c1-25-15(12-6-7-31(27,28)10-12)22-24-18(25)29-9-14-21-23-17(30-14)16(26)20-8-11-2-4-13(19)5-3-11/h2-5,12H,6-10H2,1H3,(H,20,26)
InChIKeyNUULEHXHIWQOKF-UHFFFAOYSA-N
MW482.59 g/mol
LogP1.93
Rot. Bonds7

About 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 42954105) has the molecular formula C18H19FN6O3S3 and a molecular weight of 482.59 g/mol. Its IUPAC name is 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID42954105
Molecular FormulaC18H19FN6O3S3
Molecular Weight482.59 g/mol
Exact Mass482.07
IUPAC Name5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCn1c(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19FN6O3S3/c1-25-15(12-6-7-31(27,28)10-12)22-24-18(25)29-9-14-21-23-17(30-14)16(26)20-8-11-2-4-13(19)5-3-11/h2-5,12H,6-10H2,1H3,(H,20,26)
InChIKeyNUULEHXHIWQOKF-UHFFFAOYSA-N
XLogP1.93
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5138410
N-benzyl-2-[(4-ethyl-5-{[(4-fluorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1022006
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3989418
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3690649
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4280222
N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5191238
2-{4-Methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-thiophen-2-ylmethyl-acetamide
CID 647587
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3988960
N-benzyl-2-[(5-{[(4-fluorobenzyl)thio]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2209155
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[4-(methylsulfonylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121315693
N-benzyl-2-(4-ethyl-5-(thiophen-2-ylmethyl)-4h-1,2,4-triazol-3-ylthio)acetamide
CID 20127578
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2481779

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 42954105) is 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cn1c(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NUULEHXHIWQOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3S3/c1-25-15(12-6-7-31(27,28)10-12)22-24-18(25)29-9-14-21-23-17(30-14)16(26)20-8-11-2-4-13(19)5-3-11/h2-5,12H,6-10H2,1H3,(H,20,26).
What are the key properties of 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 42954105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).