tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate

C21H28ClFN4O2S — CID 168582840

IUPACtert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2c(F)cccc2NCc2cnc(Cl)s2)CC1
InChIInChI=1S/C21H28ClFN4O2S/c1-21(2,3)29-20(28)27-9-7-14(8-10-27)11-25-18-16(23)5-4-6-17(18)24-12-15-13-26-19(22)30-15/h4-6,13-14,24-25H,7-12H2,1-3H3
InChIKeyJQSGYUXNUOTLEA-UHFFFAOYSA-N
MW455.00 g/mol
LogP5.61
Rot. Bonds6

About tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate (PubChem CID 168582840) has the molecular formula C21H28ClFN4O2S and a molecular weight of 455.00 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate
PubChem CID168582840
Molecular FormulaC21H28ClFN4O2S
Molecular Weight455.00 g/mol
Exact Mass454.16
IUPAC Nametert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2c(F)cccc2NCc2cnc(Cl)s2)CC1
InChIInChI=1S/C21H28ClFN4O2S/c1-21(2,3)29-20(28)27-9-7-14(8-10-27)11-25-18-16(23)5-4-6-17(18)24-12-15-13-26-19(22)30-15/h4-6,13-14,24-25H,7-12H2,1-3H3
InChIKeyJQSGYUXNUOTLEA-UHFFFAOYSA-N
XLogP5.61
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate (CID 168582840) is tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2c(F)cccc2NCc2cnc(Cl)s2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate?
The InChIKey is JQSGYUXNUOTLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O2S/c1-21(2,3)29-20(28)27-9-7-14(8-10-27)11-25-18-16(23)5-4-6-17(18)24-12-15-13-26-19(22)30-15/h4-6,13-14,24-25H,7-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate has a molecular weight of 455.00 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168582840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).