tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H33N5O6S — CID 86662075

IUPACtert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC#Cc1nc(N2CCN(S(=O)(=O)CC)CC2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N5O6S/c1-9-16-18(27(19(28)32-21(3,4)5)20(29)33-22(6,7)8)23-15-17(24-16)25-11-13-26(14-12-25)34(30,31)10-2/h1,15H,10-14H2,2-8H3
InChIKeyNJOZXCOFIAIJHF-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 86662075) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID86662075
Molecular FormulaC22H33N5O6S
Molecular Weight495.60 g/mol
Exact Mass495.22
IUPAC Nametert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC#Cc1nc(N2CCN(S(=O)(=O)CC)CC2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N5O6S/c1-9-16-18(27(19(28)32-21(3,4)5)20(29)33-22(6,7)8)23-15-17(24-16)25-11-13-26(14-12-25)34(30,31)10-2/h1,15H,10-14H2,2-8H3
InChIKeyNJOZXCOFIAIJHF-UHFFFAOYSA-N
XLogP2.61
TPSA122.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 66745858
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate
CID 66744546
tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59471888
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate
CID 141415409
tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate
CID 66745112
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopropylmethoxy)pyrazine-2-carboxylate
CID 86682327
tert-butyl N-[5-methoxy-3-(methylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176774562
tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 175400380
tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851995
tert-butyl N-[6-(2-hydroxyethyl)-3-methoxypyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170329086
tert-butyl carbamate;3-chloro-5-piperidin-1-ylpyrazine-2-carbonitrile;ethane
CID 144858058
tert-butyl 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylate;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxylic acid
CID 161184165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 86662075) is tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C#Cc1nc(N2CCN(S(=O)(=O)CC)CC2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is NJOZXCOFIAIJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-9-16-18(27(19(28)32-21(3,4)5)20(29)33-22(6,7)8)23-15-17(24-16)25-11-13-26(14-12-25)34(30,31)10-2/h1,15H,10-14H2,2-8H3.
What are the key properties of tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 495.60 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-ethylsulfonylpiperazin-1-yl)-3-ethynylpyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 86662075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).