N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide

C18H17F3N4O2S — CID 59615749

IUPACN'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide
SMILESCc1nc(NC(=O)CCCC(=O)NCC(F)(F)F)sc1C#Cc1ccncc1
InChIInChI=1S/C18H17F3N4O2S/c1-12-14(6-5-13-7-9-22-10-8-13)28-17(24-12)25-16(27)4-2-3-15(26)23-11-18(19,20)21/h7-10H,2-4,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyPLJHHAZGNDJYGG-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.03
Rot. Bonds6

About N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide

N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide (PubChem CID 59615749) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide.

Molecular Properties

Compound NameN'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide
PubChem CID59615749
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide
SMILESCc1nc(NC(=O)CCCC(=O)NCC(F)(F)F)sc1C#Cc1ccncc1
InChIInChI=1S/C18H17F3N4O2S/c1-12-14(6-5-13-7-9-22-10-8-13)28-17(24-12)25-16(27)4-2-3-15(26)23-11-18(19,20)21/h7-10H,2-4,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyPLJHHAZGNDJYGG-UHFFFAOYSA-N
XLogP3.03
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide?
The IUPAC name of N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide (CID 59615749) is N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide.
What is the SMILES notation for N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide?
The canonical SMILES for N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide is Cc1nc(NC(=O)CCCC(=O)NCC(F)(F)F)sc1C#Cc1ccncc1.
What is the InChIKey of N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide?
The InChIKey is PLJHHAZGNDJYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-12-14(6-5-13-7-9-22-10-8-13)28-17(24-12)25-16(27)4-2-3-15(26)23-11-18(19,20)21/h7-10H,2-4,11H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide?
N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide has a molecular weight of 410.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-N-(2,2,2-trifluoroethyl)pentanediamide is sourced from PubChem (CID 59615749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).