N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide

C25H29F3N6OS — CID 45110314

IUPACN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide
SMILESCCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1N/N=C\c1cccc(C)n1
InChIInChI=1S/C25H29F3N6OS/c1-6-7-13-34-23(36-22(33-34)24(3,4)5)31-21(35)19-14-17(25(26,27)28)11-12-20(19)32-29-15-18-10-8-9-16(2)30-18/h8-12,14-15,32H,6-7,13H2,1-5H3/b29-15-,31-23+
InChIKeyIWDFRWZGNACPSR-WKSXEYSBSA-N
MW518.61 g/mol
LogP5.95
Rot. Bonds7

About N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide

N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide (PubChem CID 45110314) has the molecular formula C25H29F3N6OS and a molecular weight of 518.61 g/mol. Its IUPAC name is N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide
PubChem CID45110314
Molecular FormulaC25H29F3N6OS
Molecular Weight518.61 g/mol
Exact Mass518.21
IUPAC NameN-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide
SMILESCCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1N/N=C\c1cccc(C)n1
InChIInChI=1S/C25H29F3N6OS/c1-6-7-13-34-23(36-22(33-34)24(3,4)5)31-21(35)19-14-17(25(26,27)28)11-12-20(19)32-29-15-18-10-8-9-16(2)30-18/h8-12,14-15,32H,6-7,13H2,1-5H3/b29-15-,31-23+
InChIKeyIWDFRWZGNACPSR-WKSXEYSBSA-N
XLogP5.95
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-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-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide (CID 45110314) is N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide is CCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1N/N=C\c1cccc(C)n1.
What is the InChIKey of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide?
The InChIKey is IWDFRWZGNACPSR-WKSXEYSBSA-N. The full InChI is InChI=1S/C25H29F3N6OS/c1-6-7-13-34-23(36-22(33-34)24(3,4)5)31-21(35)19-14-17(25(26,27)28)11-12-20(19)32-29-15-18-10-8-9-16(2)30-18/h8-12,14-15,32H,6-7,13H2,1-5H3/b29-15-,31-23+.
What are the key properties of N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide?
N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 518.61 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 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-[(2Z)-2-[(6-methyl-2-pyridinyl)methylidene]hydrazinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 45110314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).