tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate

C28H38N8O2S — CID 89403125

IUPACtert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cc(-c3cnc4ccc(NC(=S)NC5CCCC5)nc4c3)cn2)CC1
InChIInChI=1S/C28H38N8O2S/c1-28(2,3)38-27(37)35-13-10-34(11-14-35)12-15-36-19-21(18-30-36)20-16-24-23(29-17-20)8-9-25(32-24)33-26(39)31-22-6-4-5-7-22/h8-9,16-19,22H,4-7,10-15H2,1-3H3,(H2,31,32,33,39)
InChIKeyVNNPEONRIQMSDI-UHFFFAOYSA-N
MW550.73 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 89403125) has the molecular formula C28H38N8O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID89403125
Molecular FormulaC28H38N8O2S
Molecular Weight550.73 g/mol
Exact Mass550.28
IUPAC Nametert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cc(-c3cnc4ccc(NC(=S)NC5CCCC5)nc4c3)cn2)CC1
InChIInChI=1S/C28H38N8O2S/c1-28(2,3)38-27(37)35-13-10-34(11-14-35)12-15-36-19-21(18-30-36)20-16-24-23(29-17-20)8-9-25(32-24)33-26(39)31-22-6-4-5-7-22/h8-9,16-19,22H,4-7,10-15H2,1-3H3,(H2,31,32,33,39)
InChIKeyVNNPEONRIQMSDI-UHFFFAOYSA-N
XLogP4.28
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate (CID 89403125) is tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCn2cc(-c3cnc4ccc(NC(=S)NC5CCCC5)nc4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is VNNPEONRIQMSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2S/c1-28(2,3)38-27(37)35-13-10-34(11-14-35)12-15-36-19-21(18-30-36)20-16-24-23(29-17-20)8-9-25(32-24)33-26(39)31-22-6-4-5-7-22/h8-9,16-19,22H,4-7,10-15H2,1-3H3,(H2,31,32,33,39).
What are the key properties of tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 550.73 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 89403125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).