N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide

C19H19FN6OS2 — CID 169320259

IUPACN-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1csc(-c2cc3n[nH]nc3cc2F)n1
InChIInChI=1S/C19H19FN6OS2/c1-9-16(29-15(22-9)7-21-18(27)19(2,3)4)14-8-28-17(23-14)10-5-12-13(6-11(10)20)25-26-24-12/h5-6,8H,7H2,1-4H3,(H,21,27)(H,24,25,26)
InChIKeyBMJSDLZVTOSAES-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.31
Rot. Bonds4

About N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide

N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 169320259) has the molecular formula C19H19FN6OS2 and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide
PubChem CID169320259
Molecular FormulaC19H19FN6OS2
Molecular Weight430.53 g/mol
Exact Mass430.10
IUPAC NameN-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1csc(-c2cc3n[nH]nc3cc2F)n1
InChIInChI=1S/C19H19FN6OS2/c1-9-16(29-15(22-9)7-21-18(27)19(2,3)4)14-8-28-17(23-14)10-5-12-13(6-11(10)20)25-26-24-12/h5-6,8H,7H2,1-4H3,(H,21,27)(H,24,25,26)
InChIKeyBMJSDLZVTOSAES-UHFFFAOYSA-N
XLogP4.31
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide (CID 169320259) is N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide is Cc1nc(CNC(=O)C(C)(C)C)sc1-c1csc(-c2cc3n[nH]nc3cc2F)n1.
What is the InChIKey of N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is BMJSDLZVTOSAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6OS2/c1-9-16(29-15(22-9)7-21-18(27)19(2,3)4)14-8-28-17(23-14)10-5-12-13(6-11(10)20)25-26-24-12/h5-6,8H,7H2,1-4H3,(H,21,27)(H,24,25,26).
What are the key properties of N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide?
N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 430.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(6-fluoro-2H-benzotriazol-5-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 169320259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).