N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide

C22H26N4OS — CID 3212807

IUPACN-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nnc(-c2cccnc2)s1
InChIInChI=1S/C22H26N4OS/c1-5-6-14-26(20(27)16-9-11-18(12-10-16)22(2,3)4)21-25-24-19(28-21)17-8-7-13-23-15-17/h7-13,15H,5-6,14H2,1-4H3
InChIKeyGKKIKHMAMLVWKK-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.34
Rot. Bonds6

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

N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 3212807) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID3212807
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nnc(-c2cccnc2)s1
InChIInChI=1S/C22H26N4OS/c1-5-6-14-26(20(27)16-9-11-18(12-10-16)22(2,3)4)21-25-24-19(28-21)17-8-7-13-23-15-17/h7-13,15H,5-6,14H2,1-4H3
InChIKeyGKKIKHMAMLVWKK-UHFFFAOYSA-N
XLogP5.34
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)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-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 3212807) is N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide is CCCCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nnc(-c2cccnc2)s1.
What is the InChIKey of N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is GKKIKHMAMLVWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-5-6-14-26(20(27)16-9-11-18(12-10-16)22(2,3)4)21-25-24-19(28-21)17-8-7-13-23-15-17/h7-13,15H,5-6,14H2,1-4H3.
What are the key properties of N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 394.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-tert-butyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 3212807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).