5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C21H21F3N6O3S — CID 118640810

IUPAC5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(=O)Nc1ccc(CCCCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C21H21F3N6O3S/c1-13(31)26-17-10-9-15(27-28-17)6-2-3-8-18-29-30-20(34-18)19(32)25-12-14-5-4-7-16(11-14)33-21(22,23)24/h4-5,7,9-11H,2-3,6,8,12H2,1H3,(H,25,32)(H,26,28,31)
InChIKeyLMSFJJKVXMQHQP-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.68
Rot. Bonds10

About 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640810) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640810
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(=O)Nc1ccc(CCCCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C21H21F3N6O3S/c1-13(31)26-17-10-9-15(27-28-17)6-2-3-8-18-29-30-20(34-18)19(32)25-12-14-5-4-7-16(11-14)33-21(22,23)24/h4-5,7,9-11H,2-3,6,8,12H2,1H3,(H,25,32)(H,26,28,31)
InChIKeyLMSFJJKVXMQHQP-UHFFFAOYSA-N
XLogP3.68
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10344025, Example 32
CID 118646596
(24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione
CID 164620158
(15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione
CID 164626138
(15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione
CID 164627608
N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 71577348
N-[6-[4-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 71577518
2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 74982650
N-[6-[4-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982729
N-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 74982749
2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982788
2-phenyl-N-[5-[4-[6-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982803
2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 74982814

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640810) is 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is CC(=O)Nc1ccc(CCCCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1.
What is the InChIKey of 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LMSFJJKVXMQHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c1-13(31)26-17-10-9-15(27-28-17)6-2-3-8-18-29-30-20(34-18)19(32)25-12-14-5-4-7-16(11-14)33-21(22,23)24/h4-5,7,9-11H,2-3,6,8,12H2,1H3,(H,25,32)(H,26,28,31).
What are the key properties of 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).