tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

C20H25FN4O3S — CID 11951440

IUPACtert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1
InChIInChI=1S/C20H25FN4O3S/c1-20(2,3)28-19(27)25-9-7-14(8-10-25)23-18-24-17(22)16(29-18)15(26)12-5-4-6-13(21)11-12/h4-6,11,14H,7-10,22H2,1-3H3,(H,23,24)
InChIKeyFFROMILOZITCTF-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 11951440) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID11951440
Molecular FormulaC20H25FN4O3S
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Nametert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1
InChIInChI=1S/C20H25FN4O3S/c1-20(2,3)28-19(27)25-9-7-14(8-10-25)23-18-24-17(22)16(29-18)15(26)12-5-4-6-13(21)11-12/h4-6,11,14H,7-10,22H2,1-3H3,(H,23,24)
InChIKeyFFROMILOZITCTF-UHFFFAOYSA-N
XLogP3.91
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (CID 11951440) is tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1.
What is the InChIKey of tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is FFROMILOZITCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-20(2,3)28-19(27)25-9-7-14(8-10-25)23-18-24-17(22)16(29-18)15(26)12-5-4-6-13(21)11-12/h4-6,11,14H,7-10,22H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 11951440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).