N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide

C22H25N7OS2 — CID 53299903

IUPACN-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
SMILESCCNc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(-c3ccccc3)nn2)s1
InChIInChI=1S/C22H25N7OS2/c1-6-23-20-25-16(17-13(2)24-21(31-17)26-19(30)22(3,4)5)18(32-20)29-12-15(27-28-29)14-10-8-7-9-11-14/h7-12H,6H2,1-5H3,(H,23,25)(H,24,26,30)
InChIKeyZBEGUWVJHMOTRQ-UHFFFAOYSA-N
MW467.62 g/mol
LogP5.24
Rot. Bonds6

About N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide

N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 53299903) has the molecular formula C22H25N7OS2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID53299903
Molecular FormulaC22H25N7OS2
Molecular Weight467.62 g/mol
Exact Mass467.16
IUPAC NameN-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
SMILESCCNc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(-c3ccccc3)nn2)s1
InChIInChI=1S/C22H25N7OS2/c1-6-23-20-25-16(17-13(2)24-21(31-17)26-19(30)22(3,4)5)18(32-20)29-12-15(27-28-29)14-10-8-7-9-11-14/h7-12H,6H2,1-5H3,(H,23,25)(H,24,26,30)
InChIKeyZBEGUWVJHMOTRQ-UHFFFAOYSA-N
XLogP5.24
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide (CID 53299903) is N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide is CCNc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(-c3ccccc3)nn2)s1.
What is the InChIKey of N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is ZBEGUWVJHMOTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS2/c1-6-23-20-25-16(17-13(2)24-21(31-17)26-19(30)22(3,4)5)18(32-20)29-12-15(27-28-29)14-10-8-7-9-11-14/h7-12H,6H2,1-5H3,(H,23,25)(H,24,26,30).
What are the key properties of N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 467.62 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 53299903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).