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N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide

C21H22F3N5OS — CID 118736881

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2nc(C)nc3c(C(F)(F)F)cc(-c4cncs4)cc23)CC1
InChIInChI=1S/C21H22F3N5OS/c1-11-27-18-15(7-13(17-9-26-10-31-17)8-16(18)21(22,23)24)19(28-11)29-14-5-3-12(4-6-14)20(30)25-2/h7-10,12,14H,3-6H2,1-2H3,(H,25,30)(H,27,28,29)
InChIKeyQADCFCAKUGGZJW-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.80
Rot. Bonds4

About N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide

N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 118736881) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide
PubChem CID118736881
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC NameN-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2nc(C)nc3c(C(F)(F)F)cc(-c4cncs4)cc23)CC1
InChIInChI=1S/C21H22F3N5OS/c1-11-27-18-15(7-13(17-9-26-10-31-17)8-16(18)21(22,23)24)19(28-11)29-14-5-3-12(4-6-14)20(30)25-2/h7-10,12,14H,3-6H2,1-2H3,(H,25,30)(H,27,28,29)
InChIKeyQADCFCAKUGGZJW-UHFFFAOYSA-N
XLogP4.80
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide (CID 118736881) is N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide is CNC(=O)C1CCC(Nc2nc(C)nc3c(C(F)(F)F)cc(-c4cncs4)cc23)CC1.
What is the InChIKey of N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is QADCFCAKUGGZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-11-27-18-15(7-13(17-9-26-10-31-17)8-16(18)21(22,23)24)19(28-11)29-14-5-3-12(4-6-14)20(30)25-2/h7-10,12,14H,3-6H2,1-2H3,(H,25,30)(H,27,28,29).
What are the key properties of N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide?
N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-methyl-6-(1,3-thiazol-5-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 118736881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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