methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate

C27H30N4O2S — CID 66981738

IUPACmethyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate
SMILESCCc1c(CN2CC(C(=O)OC)C2)cccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1
InChIInChI=1S/C27H30N4O2S/c1-5-23-20(14-31-15-22(16-31)27(32)33-4)7-6-8-24(23)26-30-29-25(34-26)19-10-9-18(11-17(2)3)21(12-19)13-28/h6-10,12,17,22H,5,11,14-16H2,1-4H3
InChIKeyKRJACCCMIGZZBC-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.11
Rot. Bonds8

About methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate

methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate (PubChem CID 66981738) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate
PubChem CID66981738
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Namemethyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate
SMILESCCc1c(CN2CC(C(=O)OC)C2)cccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1
InChIInChI=1S/C27H30N4O2S/c1-5-23-20(14-31-15-22(16-31)27(32)33-4)7-6-8-24(23)26-30-29-25(34-26)19-10-9-18(11-17(2)3)21(12-19)13-28/h6-10,12,17,22H,5,11,14-16H2,1-4H3
InChIKeyKRJACCCMIGZZBC-UHFFFAOYSA-N
XLogP5.11
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate (CID 66981738) is methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate is CCc1c(CN2CC(C(=O)OC)C2)cccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1.
What is the InChIKey of methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?
The InChIKey is KRJACCCMIGZZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-5-23-20(14-31-15-22(16-31)27(32)33-4)7-6-8-24(23)26-30-29-25(34-26)19-10-9-18(11-17(2)3)21(12-19)13-28/h6-10,12,17,22H,5,11,14-16H2,1-4H3.
What are the key properties of methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate?
methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate has a molecular weight of 474.63 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 66981738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).