methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate

C21H26N4O3S — CID 108729734

IUPACmethyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C21H26N4O3S/c1-28-20(27)17-10-6-5-9-16(17)19(26)24-11-13-25(14-12-24)21-23-22-18(29-21)15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3
InChIKeyCHNCNHMZOXVMMV-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.33
Rot. Bonds4

About methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate

methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate (PubChem CID 108729734) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate
PubChem CID108729734
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Namemethyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C21H26N4O3S/c1-28-20(27)17-10-6-5-9-16(17)19(26)24-11-13-25(14-12-24)21-23-22-18(29-21)15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3
InChIKeyCHNCNHMZOXVMMV-UHFFFAOYSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 108753417
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 108729776
[4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108729633
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108753458
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 108729682
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108729687
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 108729648
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108753398
2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729706
N-[4-[2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 108729725
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
CID 108729726
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 108729749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate (CID 108729734) is methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1.
What is the InChIKey of methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate?
The InChIKey is CHNCNHMZOXVMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-28-20(27)17-10-6-5-9-16(17)19(26)24-11-13-25(14-12-24)21-23-22-18(29-21)15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3.
What are the key properties of methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate?
methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate has a molecular weight of 414.53 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 108729734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).