[2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate

C21H17F3N4O4S2 — CID 121467105

IUPAC[2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate
SMILESO=C(NC(=O)C1=CCSC1NC(=O)C1Nc2cnccc2S1)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O4S2/c22-21(23,24)13-4-2-1-3-11(13)10-32-20(31)28-16(29)12-6-8-33-18(12)27-17(30)19-26-14-9-25-7-5-15(14)34-19/h1-7,9,18-19,26H,8,10H2,(H,27,30)(H,28,29,31)
InChIKeyQGWLNTSGVBTAQX-UHFFFAOYSA-N
MW510.52 g/mol
LogP3.51
Rot. Bonds5

About [2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate

[2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate (PubChem CID 121467105) has the molecular formula C21H17F3N4O4S2 and a molecular weight of 510.52 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate
PubChem CID121467105
Molecular FormulaC21H17F3N4O4S2
Molecular Weight510.52 g/mol
Exact Mass510.06
IUPAC Name[2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate
SMILESO=C(NC(=O)C1=CCSC1NC(=O)C1Nc2cnccc2S1)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O4S2/c22-21(23,24)13-4-2-1-3-11(13)10-32-20(31)28-16(29)12-6-8-33-18(12)27-17(30)19-26-14-9-25-7-5-15(14)34-19/h1-7,9,18-19,26H,8,10H2,(H,27,30)(H,28,29,31)
InChIKeyQGWLNTSGVBTAQX-UHFFFAOYSA-N
XLogP3.51
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2,2,2-trifluoroethyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
CID 121466996
N-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropanecarboxamide
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bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
[2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate
CID 47028697
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CID 102335909
4-methyl-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 95715611
[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea
CID 90874503
1-(8-azabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 171949909
2-(2-fluorophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102707559
5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434676
N'-(cyclohexanecarbonyl)-4-(trifluoromethyl)pyridine-3-carbohydrazide
CID 5078683
2-[2-(aminomethyl)phenyl]-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102709433

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate (CID 121467105) is [2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate is O=C(NC(=O)C1=CCSC1NC(=O)C1Nc2cnccc2S1)OCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate?
The InChIKey is QGWLNTSGVBTAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4S2/c22-21(23,24)13-4-2-1-3-11(13)10-32-20(31)28-16(29)12-6-8-33-18(12)27-17(30)19-26-14-9-25-7-5-15(14)34-19/h1-7,9,18-19,26H,8,10H2,(H,27,30)(H,28,29,31).
What are the key properties of [2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate?
[2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate has a molecular weight of 510.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl N-[2-(2,3-dihydro-[1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)-2,5-dihydrothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121467105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).