methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate

C23H29ClN4O4S — CID 166465061

IUPACmethyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2cnc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cn2)c1Cl
InChIInChI=1S/C23H29ClN4O4S/c1-22(2,3)32-21(30)27-23(4)9-11-28(12-10-23)17-13-26-18(14-25-17)33-16-8-6-7-15(19(16)24)20(29)31-5/h6-8,13-14H,9-12H2,1-5H3,(H,27,30)
InChIKeyJTRNPTBSJDLTIZ-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.95
Rot. Bonds5

About methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate

methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate (PubChem CID 166465061) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
PubChem CID166465061
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Namemethyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2cnc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cn2)c1Cl
InChIInChI=1S/C23H29ClN4O4S/c1-22(2,3)32-21(30)27-23(4)9-11-28(12-10-23)17-13-26-18(14-25-17)33-16-8-6-7-15(19(16)24)20(29)31-5/h6-8,13-14H,9-12H2,1-5H3,(H,27,30)
InChIKeyJTRNPTBSJDLTIZ-UHFFFAOYSA-N
XLogP4.95
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate (CID 166465061) is methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate is COC(=O)c1cccc(Sc2cnc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cn2)c1Cl.
What is the InChIKey of methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate?
The InChIKey is JTRNPTBSJDLTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c1-22(2,3)32-21(30)27-23(4)9-11-28(12-10-23)17-13-26-18(14-25-17)33-16-8-6-7-15(19(16)24)20(29)31-5/h6-8,13-14H,9-12H2,1-5H3,(H,27,30).
What are the key properties of methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate?
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate has a molecular weight of 493.03 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate is sourced from PubChem (CID 166465061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).