2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide

C20H23F3N6OS — CID 141049894

IUPAC2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide
SMILESCCCCCC(C)(C(=O)Nc1nccs1)c1ccc(-n2nnnc2C)c(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N6OS/c1-4-5-6-9-19(3,17(30)25-18-24-10-11-31-18)14-7-8-16(15(12-14)20(21,22)23)29-13(2)26-27-28-29/h7-8,10-12H,4-6,9H2,1-3H3,(H,24,25,30)
InChIKeyGFUGWDZYHWNKBG-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.92
Rot. Bonds8

About 2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide

2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide (PubChem CID 141049894) has the molecular formula C20H23F3N6OS and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide.

Molecular Properties

Compound Name2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide
PubChem CID141049894
Molecular FormulaC20H23F3N6OS
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide
SMILESCCCCCC(C)(C(=O)Nc1nccs1)c1ccc(-n2nnnc2C)c(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N6OS/c1-4-5-6-9-19(3,17(30)25-18-24-10-11-31-18)14-7-8-16(15(12-14)20(21,22)23)29-13(2)26-27-28-29/h7-8,10-12H,4-6,9H2,1-3H3,(H,24,25,30)
InChIKeyGFUGWDZYHWNKBG-UHFFFAOYSA-N
XLogP4.92
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide?
The IUPAC name of 2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide (CID 141049894) is 2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide.
What is the SMILES notation for 2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide?
The canonical SMILES for 2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide is CCCCCC(C)(C(=O)Nc1nccs1)c1ccc(-n2nnnc2C)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide?
The InChIKey is GFUGWDZYHWNKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6OS/c1-4-5-6-9-19(3,17(30)25-18-24-10-11-31-18)14-7-8-16(15(12-14)20(21,22)23)29-13(2)26-27-28-29/h7-8,10-12H,4-6,9H2,1-3H3,(H,24,25,30).
What are the key properties of 2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide?
2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide has a molecular weight of 452.51 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide is sourced from PubChem (CID 141049894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).