propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

C22H31ClN4O4 — CID 158393003

IUPACpropan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1c(Cc2nnc([C@H](C)O)o2)cc(Cl)cc1CN1CCN(C(=O)OC(C)C)[C@@H](C)C1
InChIInChI=1S/C22H31ClN4O4/c1-13(2)30-22(29)27-7-6-26(11-14(27)3)12-18-9-19(23)8-17(15(18)4)10-20-24-25-21(31-20)16(5)28/h8-9,13-14,16,28H,6-7,10-12H2,1-5H3/t14-,16-/m0/s1
InChIKeyGXEVHTBEIOEMMS-HOCLYGCPSA-N
MW450.97 g/mol
LogP3.73
Rot. Bonds6

About propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 158393003) has the molecular formula C22H31ClN4O4 and a molecular weight of 450.97 g/mol. Its IUPAC name is propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID158393003
Molecular FormulaC22H31ClN4O4
Molecular Weight450.97 g/mol
Exact Mass450.20
IUPAC Namepropan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1c(Cc2nnc([C@H](C)O)o2)cc(Cl)cc1CN1CCN(C(=O)OC(C)C)[C@@H](C)C1
InChIInChI=1S/C22H31ClN4O4/c1-13(2)30-22(29)27-7-6-26(11-14(27)3)12-18-9-19(23)8-17(15(18)4)10-20-24-25-21(31-20)16(5)28/h8-9,13-14,16,28H,6-7,10-12H2,1-5H3/t14-,16-/m0/s1
InChIKeyGXEVHTBEIOEMMS-HOCLYGCPSA-N
XLogP3.73
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 158393003) is propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is Cc1c(Cc2nnc([C@H](C)O)o2)cc(Cl)cc1CN1CCN(C(=O)OC(C)C)[C@@H](C)C1.
What is the InChIKey of propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is GXEVHTBEIOEMMS-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c1-13(2)30-22(29)27-7-6-26(11-14(27)3)12-18-9-19(23)8-17(15(18)4)10-20-24-25-21(31-20)16(5)28/h8-9,13-14,16,28H,6-7,10-12H2,1-5H3/t14-,16-/m0/s1.
What are the key properties of propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 450.97 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-[[5-chloro-3-[[5-[(1S)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158393003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).