2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

C21H22N4OS — CID 5096630

IUPAC2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC2C(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C21H22N4OS/c1-21(2,3)15-6-4-13(5-7-15)16-12-17(16)18(26)23-20-25-24-19(27-20)14-8-10-22-11-9-14/h4-11,16-17H,12H2,1-3H3,(H,23,25,26)
InChIKeyAKDFTDWEOZBABP-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.64
Rot. Bonds4

About 2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide

2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 5096630) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID5096630
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC2C(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C21H22N4OS/c1-21(2,3)15-6-4-13(5-7-15)16-12-17(16)18(26)23-20-25-24-19(27-20)14-8-10-22-11-9-14/h4-11,16-17H,12H2,1-3H3,(H,23,25,26)
InChIKeyAKDFTDWEOZBABP-UHFFFAOYSA-N
XLogP4.64
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide (CID 5096630) is 2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide is CC(C)(C)c1ccc(C2CC2C(=O)Nc2nnc(-c3ccncc3)s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is AKDFTDWEOZBABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-21(2,3)15-6-4-13(5-7-15)16-12-17(16)18(26)23-20-25-24-19(27-20)14-8-10-22-11-9-14/h4-11,16-17H,12H2,1-3H3,(H,23,25,26).
What are the key properties of 2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide?
2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 5096630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).