tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate

C20H22F3N5O4S — CID 69300619

IUPACtert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NCc1csc(-n2nc(C(F)(F)F)cc2-c2ccco2)n1
InChIInChI=1S/C20H22F3N5O4S/c1-11(25-18(30)32-19(2,3)4)16(29)24-9-12-10-33-17(26-12)28-13(14-6-5-7-31-14)8-15(27-28)20(21,22)23/h5-8,10-11H,9H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyIOQFHHUBTSDLRO-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 69300619) has the molecular formula C20H22F3N5O4S and a molecular weight of 485.49 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID69300619
Molecular FormulaC20H22F3N5O4S
Molecular Weight485.49 g/mol
Exact Mass485.13
IUPAC Nametert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NCc1csc(-n2nc(C(F)(F)F)cc2-c2ccco2)n1
InChIInChI=1S/C20H22F3N5O4S/c1-11(25-18(30)32-19(2,3)4)16(29)24-9-12-10-33-17(26-12)28-13(14-6-5-7-31-14)8-15(27-28)20(21,22)23/h5-8,10-11H,9H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyIOQFHHUBTSDLRO-UHFFFAOYSA-N
XLogP4.14
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate (CID 69300619) is tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)NCc1csc(-n2nc(C(F)(F)F)cc2-c2ccco2)n1.
What is the InChIKey of tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is IOQFHHUBTSDLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4S/c1-11(25-18(30)32-19(2,3)4)16(29)24-9-12-10-33-17(26-12)28-13(14-6-5-7-31-14)8-15(27-28)20(21,22)23/h5-8,10-11H,9H2,1-4H3,(H,24,29)(H,25,30).
What are the key properties of tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 485.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69300619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).