N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide

C18H16F3N3OS — CID 87301474

IUPACN-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESCc1c(F)c(F)cc(-c2nc(NC(=O)C3CCCCC3)sc2C#N)c1F
InChIInChI=1S/C18H16F3N3OS/c1-9-14(20)11(7-12(19)15(9)21)16-13(8-22)26-18(23-16)24-17(25)10-5-3-2-4-6-10/h7,10H,2-6H2,1H3,(H,23,24,25)
InChIKeyWHAJMNVUKIWEEW-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.93
Rot. Bonds3

About N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide

N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide (PubChem CID 87301474) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
PubChem CID87301474
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC NameN-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESCc1c(F)c(F)cc(-c2nc(NC(=O)C3CCCCC3)sc2C#N)c1F
InChIInChI=1S/C18H16F3N3OS/c1-9-14(20)11(7-12(19)15(9)21)16-13(8-22)26-18(23-16)24-17(25)10-5-3-2-4-6-10/h7,10H,2-6H2,1H3,(H,23,24,25)
InChIKeyWHAJMNVUKIWEEW-UHFFFAOYSA-N
XLogP4.93
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide (CID 87301474) is N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide is Cc1c(F)c(F)cc(-c2nc(NC(=O)C3CCCCC3)sc2C#N)c1F.
What is the InChIKey of N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is WHAJMNVUKIWEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-9-14(20)11(7-12(19)15(9)21)16-13(8-22)26-18(23-16)24-17(25)10-5-3-2-4-6-10/h7,10H,2-6H2,1H3,(H,23,24,25).
What are the key properties of N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 379.41 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-(2,4,5-trifluoro-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 87301474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).