N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide

C24H27F3N6O2S — CID 45111569

IUPACN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide
SMILESCCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1NNC(=O)c1ccncc1
InChIInChI=1S/C24H27F3N6O2S/c1-5-6-13-33-22(36-21(32-33)23(2,3)4)29-20(35)17-14-16(24(25,26)27)7-8-18(17)30-31-19(34)15-9-11-28-12-10-15/h7-12,14,30H,5-6,13H2,1-4H3,(H,31,34)/b29-22+
InChIKeyFNSIBCRIAVIWMR-QUPMIFSKSA-N
MW520.58 g/mol
LogP4.95
Rot. Bonds7

About N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide

N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide (PubChem CID 45111569) has the molecular formula C24H27F3N6O2S and a molecular weight of 520.58 g/mol. Its IUPAC name is N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide
PubChem CID45111569
Molecular FormulaC24H27F3N6O2S
Molecular Weight520.58 g/mol
Exact Mass520.19
IUPAC NameN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide
SMILESCCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1NNC(=O)c1ccncc1
InChIInChI=1S/C24H27F3N6O2S/c1-5-6-13-33-22(36-21(32-33)23(2,3)4)29-20(35)17-14-16(24(25,26)27)7-8-18(17)30-31-19(34)15-9-11-28-12-10-15/h7-12,14,30H,5-6,13H2,1-4H3,(H,31,34)/b29-22+
InChIKeyFNSIBCRIAVIWMR-QUPMIFSKSA-N
XLogP4.95
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide (CID 45111569) is N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide is CCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1NNC(=O)c1ccncc1.
What is the InChIKey of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
The InChIKey is FNSIBCRIAVIWMR-QUPMIFSKSA-N. The full InChI is InChI=1S/C24H27F3N6O2S/c1-5-6-13-33-22(36-21(32-33)23(2,3)4)29-20(35)17-14-16(24(25,26)27)7-8-18(17)30-31-19(34)15-9-11-28-12-10-15/h7-12,14,30H,5-6,13H2,1-4H3,(H,31,34)/b29-22+.
What are the key properties of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide?
N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 520.58 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[2-(pyridine-4-carbonyl)hydrazinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 45111569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).