[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate

C20H13F3N4O3S — CID 151029746

IUPAC[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(OC(N)=O)s1
InChIInChI=1S/C20H13F3N4O3S/c1-11-2-3-13(17(28)27-16-9-14(6-7-25-16)20(21,22)23)8-12(11)4-5-15-10-26-19(31-15)30-18(24)29/h2-3,6-10H,1H3,(H2,24,29)(H,25,27,28)
InChIKeyLZUOIXMNJPFSMD-UHFFFAOYSA-N
MW446.41 g/mol
LogP3.97
Rot. Bonds3

About [5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate

[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate (PubChem CID 151029746) has the molecular formula C20H13F3N4O3S and a molecular weight of 446.41 g/mol. Its IUPAC name is [5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate.

Molecular Properties

Compound Name[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate
PubChem CID151029746
Molecular FormulaC20H13F3N4O3S
Molecular Weight446.41 g/mol
Exact Mass446.07
IUPAC Name[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(OC(N)=O)s1
InChIInChI=1S/C20H13F3N4O3S/c1-11-2-3-13(17(28)27-16-9-14(6-7-25-16)20(21,22)23)8-12(11)4-5-15-10-26-19(31-15)30-18(24)29/h2-3,6-10H,1H3,(H2,24,29)(H,25,27,28)
InChIKeyLZUOIXMNJPFSMD-UHFFFAOYSA-N
XLogP3.97
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[2-[2-(methylcarbamoylamino)-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135125639
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
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-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826897
[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid
CID 155003739
3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24827165
3-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 90303181
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
4-methyl-3-[2-[8-(4-sulfamoylanilino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826716
3-[(Z)-3-(ethenylamino)-4-(prop-2-enylideneamino)but-3-en-1-ynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118013024
4-methyl-3-pyrazolo[1,5-a]pyrimidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 67891342

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate?
The IUPAC name of [5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate (CID 151029746) is [5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate.
What is the SMILES notation for [5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate?
The canonical SMILES for [5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(OC(N)=O)s1.
What is the InChIKey of [5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate?
The InChIKey is LZUOIXMNJPFSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O3S/c1-11-2-3-13(17(28)27-16-9-14(6-7-25-16)20(21,22)23)8-12(11)4-5-15-10-26-19(31-15)30-18(24)29/h2-3,6-10H,1H3,(H2,24,29)(H,25,27,28).
What are the key properties of [5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate?
[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate has a molecular weight of 446.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl] carbamate is sourced from PubChem (CID 151029746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).