tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate

C26H28N4O3S — CID 143915806

IUPACtert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3n[nH]c(S(=O)c4cccc5ccccc45)c3c2)CC1
InChIInChI=1S/C26H28N4O3S/c1-26(2,3)33-25(31)30-15-13-29(14-16-30)19-11-12-22-21(17-19)24(28-27-22)34(32)23-10-6-8-18-7-4-5-9-20(18)23/h4-12,17H,13-16H2,1-3H3,(H,27,28)
InChIKeyBFAHIZRBEIICJB-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate

tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate (PubChem CID 143915806) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate
PubChem CID143915806
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Nametert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3n[nH]c(S(=O)c4cccc5ccccc45)c3c2)CC1
InChIInChI=1S/C26H28N4O3S/c1-26(2,3)33-25(31)30-15-13-29(14-16-30)19-11-12-22-21(17-19)24(28-27-22)34(32)23-10-6-8-18-7-4-5-9-20(18)23/h4-12,17H,13-16H2,1-3H3,(H,27,28)
InChIKeyBFAHIZRBEIICJB-UHFFFAOYSA-N
XLogP4.94
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 171572299
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
CID 90271895
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
tert-butyl 4-(2-hydroxynaphthalen-1-yl)piperazine-1-carboxylate
CID 69421037
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(3-formyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 83972107

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate (CID 143915806) is tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3n[nH]c(S(=O)c4cccc5ccccc45)c3c2)CC1.
What is the InChIKey of tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate?
The InChIKey is BFAHIZRBEIICJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-26(2,3)33-25(31)30-15-13-29(14-16-30)19-11-12-22-21(17-19)24(28-27-22)34(32)23-10-6-8-18-7-4-5-9-20(18)23/h4-12,17H,13-16H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-naphthalen-1-ylsulfinyl-2H-indazol-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 143915806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).