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

C18H23F3N8O2S — CID 146527352

IUPAC5-[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
SMILESCNC(=O)c1nnc(CCCCN(N)/C=C(\N)C(=O)NCc2cc(C(F)(F)F)ccn2)s1
InChIInChI=1S/C18H23F3N8O2S/c1-24-16(31)17-28-27-14(32-17)4-2-3-7-29(23)10-13(22)15(30)26-9-12-8-11(5-6-25-12)18(19,20)21/h5-6,8,10H,2-4,7,9,22-23H2,1H3,(H,24,31)(H,26,30)/b13-10-
InChIKeyUAMYDTPLNIZCQS-RAXLEYEMSA-N
MW472.50 g/mol
LogP0.93
Rot. Bonds10

About 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

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 (PubChem CID 146527352) has the molecular formula C18H23F3N8O2S and a molecular weight of 472.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID146527352
Molecular FormulaC18H23F3N8O2S
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name5-[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
SMILESCNC(=O)c1nnc(CCCCN(N)/C=C(\N)C(=O)NCc2cc(C(F)(F)F)ccn2)s1
InChIInChI=1S/C18H23F3N8O2S/c1-24-16(31)17-28-27-14(32-17)4-2-3-7-29(23)10-13(22)15(30)26-9-12-8-11(5-6-25-12)18(19,20)21/h5-6,8,10H,2-4,7,9,22-23H2,1H3,(H,24,31)(H,26,30)/b13-10-
InChIKeyUAMYDTPLNIZCQS-RAXLEYEMSA-N
XLogP0.93
TPSA152.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]-N-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 146527246
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118640468
(Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 146527348
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
(Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 144992935
tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate
CID 118640341
1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
CID 144992847
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
(Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide
CID 146527834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1nnc(CCCCN(N)/C=C(\N)C(=O)NCc2cc(C(F)(F)F)ccn2)s1.
What is the InChIKey of 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?
The InChIKey is UAMYDTPLNIZCQS-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H23F3N8O2S/c1-24-16(31)17-28-27-14(32-17)4-2-3-7-29(23)10-13(22)15(30)26-9-12-8-11(5-6-25-12)18(19,20)21/h5-6,8,10H,2-4,7,9,22-23H2,1H3,(H,24,31)(H,26,30)/b13-10-.
What are the key properties of 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?
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 has a molecular weight of 472.50 g/mol, XLogP of 0.93, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146527352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).