methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate

C25H28N2O3S — CID 59525008

IUPACmethyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(-c4ccc(OC(C)C)cc4)cc3)s2)CC1
InChIInChI=1S/C25H28N2O3S/c1-16(2)30-22-14-12-18(13-15-22)17-4-6-19(7-5-17)23-26-27-24(31-23)20-8-10-21(11-9-20)25(28)29-3/h4-7,12-16,20-21H,8-11H2,1-3H3
InChIKeyAVEBYZCFUBDZSQ-UHFFFAOYSA-N
MW436.58 g/mol
LogP6.11
Rot. Bonds6

About methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate

methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 59525008) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID59525008
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Namemethyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(-c4ccc(OC(C)C)cc4)cc3)s2)CC1
InChIInChI=1S/C25H28N2O3S/c1-16(2)30-22-14-12-18(13-15-22)17-4-6-19(7-5-17)23-26-27-24(31-23)20-8-10-21(11-9-20)25(28)29-3/h4-7,12-16,20-21H,8-11H2,1-3H3
InChIKeyAVEBYZCFUBDZSQ-UHFFFAOYSA-N
XLogP6.11
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (CID 59525008) is methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(-c3ccc(-c4ccc(OC(C)C)cc4)cc3)s2)CC1.
What is the InChIKey of methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is AVEBYZCFUBDZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-16(2)30-22-14-12-18(13-15-22)17-4-6-19(7-5-17)23-26-27-24(31-23)20-8-10-21(11-9-20)25(28)29-3/h4-7,12-16,20-21H,8-11H2,1-3H3.
What are the key properties of methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 436.58 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-(4-propan-2-yloxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59525008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).