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

C29H40N8O2S — CID 89403093

IUPACtert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCn2cc(-c3cnc4ccc(NC(=S)NC5CCCC5)nc4c3)cn2)CC1
InChIInChI=1S/C29H40N8O2S/c1-29(2,3)39-28(38)36-15-13-35(14-16-36)11-6-12-37-20-22(19-31-37)21-17-25-24(30-18-21)9-10-26(33-25)34-27(40)32-23-7-4-5-8-23/h9-10,17-20,23H,4-8,11-16H2,1-3H3,(H2,32,33,34,40)
InChIKeyIOMPQPOVNIDTLZ-UHFFFAOYSA-N
MW564.76 g/mol
LogP4.67
Rot. Bonds7

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

tert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate (PubChem CID 89403093) has the molecular formula C29H40N8O2S and a molecular weight of 564.76 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate
PubChem CID89403093
Molecular FormulaC29H40N8O2S
Molecular Weight564.76 g/mol
Exact Mass564.30
IUPAC Nametert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCn2cc(-c3cnc4ccc(NC(=S)NC5CCCC5)nc4c3)cn2)CC1
InChIInChI=1S/C29H40N8O2S/c1-29(2,3)39-28(38)36-15-13-35(14-16-36)11-6-12-37-20-22(19-31-37)21-17-25-24(30-18-21)9-10-26(33-25)34-27(40)32-23-7-4-5-8-23/h9-10,17-20,23H,4-8,11-16H2,1-3H3,(H2,32,33,34,40)
InChIKeyIOMPQPOVNIDTLZ-UHFFFAOYSA-N
XLogP4.67
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.76
LogP ≤ 54.67
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-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate (CID 89403093) is tert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCn2cc(-c3cnc4ccc(NC(=S)NC5CCCC5)nc4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate?
The InChIKey is IOMPQPOVNIDTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O2S/c1-29(2,3)39-28(38)36-15-13-35(14-16-36)11-6-12-37-20-22(19-31-37)21-17-25-24(30-18-21)9-10-26(33-25)34-27(40)32-23-7-4-5-8-23/h9-10,17-20,23H,4-8,11-16H2,1-3H3,(H2,32,33,34,40).
What are the key properties of tert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate has a molecular weight of 564.76 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]pyrazol-1-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 89403093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).