4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C21H16F3N5O2S — CID 135125639

IUPAC4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCNC(=O)Nc1ncc(C#Cc2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)ccc2C)s1
InChIInChI=1S/C21H16F3N5O2S/c1-12-3-4-14(18(30)28-17-10-15(7-8-26-17)21(22,23)24)9-13(12)5-6-16-11-27-20(32-16)29-19(31)25-2/h3-4,7-11H,1-2H3,(H,26,28,30)(H2,25,27,29,31)
InChIKeyDCRZWLBQXOUJFY-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.27
Rot. Bonds3

About 4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135125639) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID135125639
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCNC(=O)Nc1ncc(C#Cc2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)ccc2C)s1
InChIInChI=1S/C21H16F3N5O2S/c1-12-3-4-14(18(30)28-17-10-15(7-8-26-17)21(22,23)24)9-13(12)5-6-16-11-27-20(32-16)29-19(31)25-2/h3-4,7-11H,1-2H3,(H,26,28,30)(H2,25,27,29,31)
InChIKeyDCRZWLBQXOUJFY-UHFFFAOYSA-N
XLogP4.27
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[2-[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135125148
[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate
CID 151029746
4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 146256950
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid
CID 155003739
1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea
CID 149273861
3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24827165
3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826897
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118013024
tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate
CID 86675484
4-methyl-3-[2-[8-(4-sulfamoylanilino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826716

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135125639) is 4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CNC(=O)Nc1ncc(C#Cc2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)ccc2C)s1.
What is the InChIKey of 4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is DCRZWLBQXOUJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-12-3-4-14(18(30)28-17-10-15(7-8-26-17)21(22,23)24)9-13(12)5-6-16-11-27-20(32-16)29-19(31)25-2/h3-4,7-11H,1-2H3,(H,26,28,30)(H2,25,27,29,31).
What are the key properties of 4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 459.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135125639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).