N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide

C23H27F3N6OS — CID 45111271

IUPACN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide
SMILESCCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1NNc1ccccn1
InChIInChI=1S/C23H27F3N6OS/c1-5-6-13-32-21(34-20(31-32)22(2,3)4)28-19(33)16-14-15(23(24,25)26)10-11-17(16)29-30-18-9-7-8-12-27-18/h7-12,14,29H,5-6,13H2,1-4H3,(H,27,30)/b28-21+
InChIKeyQADNUFAEYHCFKX-SGWCAAJKSA-N
MW492.57 g/mol
LogP5.64
Rot. Bonds7

About N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide

N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide (PubChem CID 45111271) has the molecular formula C23H27F3N6OS and a molecular weight of 492.57 g/mol. Its IUPAC name is N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide
PubChem CID45111271
Molecular FormulaC23H27F3N6OS
Molecular Weight492.57 g/mol
Exact Mass492.19
IUPAC NameN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide
SMILESCCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1NNc1ccccn1
InChIInChI=1S/C23H27F3N6OS/c1-5-6-13-32-21(34-20(31-32)22(2,3)4)28-19(33)16-14-15(23(24,25)26)10-11-17(16)29-30-18-9-7-8-12-27-18/h7-12,14,29H,5-6,13H2,1-4H3,(H,27,30)/b28-21+
InChIKeyQADNUFAEYHCFKX-SGWCAAJKSA-N
XLogP5.64
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide (CID 45111271) is N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide is CCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1NNc1ccccn1.
What is the InChIKey of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide?
The InChIKey is QADNUFAEYHCFKX-SGWCAAJKSA-N. The full InChI is InChI=1S/C23H27F3N6OS/c1-5-6-13-32-21(34-20(31-32)22(2,3)4)28-19(33)16-14-15(23(24,25)26)10-11-17(16)29-30-18-9-7-8-12-27-18/h7-12,14,29H,5-6,13H2,1-4H3,(H,27,30)/b28-21+.
What are the key properties of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide?
N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(2-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide has a molecular weight of 492.57 g/mol, XLogP of 5.64, 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-pyridin-2-ylhydrazinyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 45111271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).