[5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate

C21H28N4O5S — CID 121347227

IUPAC[5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate
SMILESCc1nc([C@H](CC2CC2)NC(=O)Oc2ccc(C3CC3)c(S(=O)(=O)CC(C)C)n2)no1
InChIInChI=1S/C21H28N4O5S/c1-12(2)11-31(27,28)20-16(15-6-7-15)8-9-18(24-20)29-21(26)23-17(10-14-4-5-14)19-22-13(3)30-25-19/h8-9,12,14-15,17H,4-7,10-11H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyIPAOFPJTRYQOKL-KRWDZBQOSA-N
MW448.55 g/mol
LogP3.71
Rot. Bonds9

About [5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate

[5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate (PubChem CID 121347227) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is [5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name[5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate
PubChem CID121347227
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name[5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate
SMILESCc1nc([C@H](CC2CC2)NC(=O)Oc2ccc(C3CC3)c(S(=O)(=O)CC(C)C)n2)no1
InChIInChI=1S/C21H28N4O5S/c1-12(2)11-31(27,28)20-16(15-6-7-15)8-9-18(24-20)29-21(26)23-17(10-14-4-5-14)19-22-13(3)30-25-19/h8-9,12,14-15,17H,4-7,10-11H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyIPAOFPJTRYQOKL-KRWDZBQOSA-N
XLogP3.71
TPSA124.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate?
The IUPAC name of [5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate (CID 121347227) is [5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate.
What is the SMILES notation for [5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate?
The canonical SMILES for [5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate is Cc1nc([C@H](CC2CC2)NC(=O)Oc2ccc(C3CC3)c(S(=O)(=O)CC(C)C)n2)no1.
What is the InChIKey of [5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate?
The InChIKey is IPAOFPJTRYQOKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-12(2)11-31(27,28)20-16(15-6-7-15)8-9-18(24-20)29-21(26)23-17(10-14-4-5-14)19-22-13(3)30-25-19/h8-9,12,14-15,17H,4-7,10-11H2,1-3H3,(H,23,26)/t17-/m0/s1.
What are the key properties of [5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate?
[5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate has a molecular weight of 448.55 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[(1S)-2-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate is sourced from PubChem (CID 121347227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).