5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C18H20F4N8O2S — CID 163576865

IUPAC5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)C(/C=N/CC(F)CCc1nnc(C(=O)NCc2cc(C(F)(F)F)ccn2)s1)=NN
InChIInChI=1S/C18H20F4N8O2S/c1-24-15(31)13(28-23)9-25-7-11(19)2-3-14-29-30-17(33-14)16(32)27-8-12-6-10(4-5-26-12)18(20,21)22/h4-6,9,11H,2-3,7-8,23H2,1H3,(H,24,31)(H,27,32)/b25-9+,28-13?
InChIKeyQRZIQRQGTAVYBH-QIEYDABFSA-N
MW488.47 g/mol
LogP1.28
Rot. Bonds10

About 5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 163576865) has the molecular formula C18H20F4N8O2S and a molecular weight of 488.47 g/mol. Its IUPAC name is 5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID163576865
Molecular FormulaC18H20F4N8O2S
Molecular Weight488.47 g/mol
Exact Mass488.14
IUPAC Name5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)C(/C=N/CC(F)CCc1nnc(C(=O)NCc2cc(C(F)(F)F)ccn2)s1)=NN
InChIInChI=1S/C18H20F4N8O2S/c1-24-15(31)13(28-23)9-25-7-11(19)2-3-14-29-30-17(33-14)16(32)27-8-12-6-10(4-5-26-12)18(20,21)22/h4-6,9,11H,2-3,7-8,23H2,1H3,(H,24,31)(H,27,32)/b25-9+,28-13?
InChIKeyQRZIQRQGTAVYBH-QIEYDABFSA-N
XLogP1.28
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640468
tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate
CID 118640341
5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 146527352
1-[4-(6-aminopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
CID 118627415
5-[4-[3-fluoro-2-oxo-4-(2-piperidin-1-ylprop-2-enoylamino)-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 144993330
5-[4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118622426
2-methyl-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-5-carboxamide
CID 118378317
4-[(carbamoylamino)methyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 167934472
1-[4-[amino-[(E)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]amino]-3-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 146527789
methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
CID 118640404
5-[3-fluoro-4-[4-(2,2,2-trifluoroethylcarbamoyl)triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640453
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 158710662

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 163576865) is 5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is CNC(=O)C(/C=N/CC(F)CCc1nnc(C(=O)NCc2cc(C(F)(F)F)ccn2)s1)=NN.
What is the InChIKey of 5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QRZIQRQGTAVYBH-QIEYDABFSA-N. The full InChI is InChI=1S/C18H20F4N8O2S/c1-24-15(31)13(28-23)9-25-7-11(19)2-3-14-29-30-17(33-14)16(32)27-8-12-6-10(4-5-26-12)18(20,21)22/h4-6,9,11H,2-3,7-8,23H2,1H3,(H,24,31)(H,27,32)/b25-9+,28-13?.
What are the key properties of 5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 1.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[[2-hydrazinylidene-3-(methylamino)-3-oxopropylidene]amino]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 163576865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).