[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate

C21H23F3N4O4S — CID 140570149

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate
SMILESCC#Cc1csc(NC(=O)OC[C@H](Cc2ccc(C(F)(F)F)nc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H23F3N4O4S/c1-5-6-14-12-33-17(26-14)28-18(29)31-11-15(27-19(30)32-20(2,3)4)9-13-7-8-16(25-10-13)21(22,23)24/h7-8,10,12,15H,9,11H2,1-4H3,(H,27,30)(H,26,28,29)/t15-/m0/s1
InChIKeyWIDSALQGIYKOOM-HNNXBMFYSA-N
MW484.50 g/mol
LogP4.61
Rot. Bonds6

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate (PubChem CID 140570149) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate
PubChem CID140570149
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate
SMILESCC#Cc1csc(NC(=O)OC[C@H](Cc2ccc(C(F)(F)F)nc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H23F3N4O4S/c1-5-6-14-12-33-17(26-14)28-18(29)31-11-15(27-19(30)32-20(2,3)4)9-13-7-8-16(25-10-13)21(22,23)24/h7-8,10,12,15H,9,11H2,1-4H3,(H,27,30)(H,26,28,29)/t15-/m0/s1
InChIKeyWIDSALQGIYKOOM-HNNXBMFYSA-N
XLogP4.61
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
CID 49846369
1-(2-Methoxyethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 49846136
1-[2-(Cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 49846289
1-[4-Methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-propoxyethyl)urea
CID 49846291
1-(2-Ethoxyethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 49847243
1-[(2R)-1-(cyclopropylmethoxy)propan-2-yl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 59615726
1-[2-(Cyclopropylmethoxy)ethyl]-3-[5-[2-(2-fluoro-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 59615736
1-[(2S)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 59615748
1-[(2S)-2-(cyclobutylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 59615757
1-[(2R)-2-(cyclopropylmethoxy)propyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea
CID 59615758
1-(2-Hydroxy-1-phenylethyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405570
1-[(1S)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87406371

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate (CID 140570149) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate is CC#Cc1csc(NC(=O)OC[C@H](Cc2ccc(C(F)(F)F)nc2)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is WIDSALQGIYKOOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c1-5-6-14-12-33-17(26-14)28-18(29)31-11-15(27-19(30)32-20(2,3)4)9-13-7-8-16(25-10-13)21(22,23)24/h7-8,10,12,15H,9,11H2,1-4H3,(H,27,30)(H,26,28,29)/t15-/m0/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 484.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl] N-(4-prop-1-ynyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 140570149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).