tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

C23H29ClN6O2S — CID 166465185

IUPACtert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCn1cc2c(Cl)c(Sc3cnc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cn3)ccc2n1
InChIInChI=1S/C23H29ClN6O2S/c1-22(2,3)32-21(31)27-23(4)8-10-30(11-9-23)18-12-26-19(13-25-18)33-17-7-6-16-15(20(17)24)14-29(5)28-16/h6-7,12-14H,8-11H2,1-5H3,(H,27,31)
InChIKeyILIUUQWRBFVWGF-UHFFFAOYSA-N
MW489.05 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 166465185) has the molecular formula C23H29ClN6O2S and a molecular weight of 489.05 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID166465185
Molecular FormulaC23H29ClN6O2S
Molecular Weight489.05 g/mol
Exact Mass488.18
IUPAC Nametert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCn1cc2c(Cl)c(Sc3cnc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cn3)ccc2n1
InChIInChI=1S/C23H29ClN6O2S/c1-22(2,3)32-21(31)27-23(4)8-10-30(11-9-23)18-12-26-19(13-25-18)33-17-7-6-16-15(20(17)24)14-29(5)28-16/h6-7,12-14H,8-11H2,1-5H3,(H,27,31)
InChIKeyILIUUQWRBFVWGF-UHFFFAOYSA-N
XLogP5.05
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.05
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 166465185) is tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is Cn1cc2c(Cl)c(Sc3cnc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cn3)ccc2n1.
What is the InChIKey of tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is ILIUUQWRBFVWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2S/c1-22(2,3)32-21(31)27-23(4)8-10-30(11-9-23)18-12-26-19(13-25-18)33-17-7-6-16-15(20(17)24)14-29(5)28-16/h6-7,12-14H,8-11H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 489.05 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 166465185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).