4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

C23H29N3O4S — CID 46851297

IUPAC4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nnc(CCC2CCCC2)s1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29N3O4S/c27-21(24-23-26-25-20(31-23)14-5-15-3-1-2-4-15)16-6-10-18(11-7-16)30-19-12-8-17(9-13-19)22(28)29/h6-7,10-11,15,17,19H,1-5,8-9,12-14H2,(H,28,29)(H,24,26,27)
InChIKeyMLEFMEVJCOOSDP-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.94
Rot. Bonds8

About 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 46851297) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID46851297
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nnc(CCC2CCCC2)s1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29N3O4S/c27-21(24-23-26-25-20(31-23)14-5-15-3-1-2-4-15)16-6-10-18(11-7-16)30-19-12-8-17(9-13-19)22(28)29/h6-7,10-11,15,17,19H,1-5,8-9,12-14H2,(H,28,29)(H,24,26,27)
InChIKeyMLEFMEVJCOOSDP-UHFFFAOYSA-N
XLogP4.94
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-methoxy-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3732616
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclohexylbenzamide
CID 68739431
4-cyclopentyloxy-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide
CID 50739495
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-cyclopentyloxy-3-methoxybenzamide
CID 55792414
4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 825355
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099855
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 26197220
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid
CID 90105954
N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2264812
2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
CID 46847261
[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate
CID 1091095

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 46851297) is 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(Nc1nnc(CCC2CCCC2)s1)c1ccc(OC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is MLEFMEVJCOOSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c27-21(24-23-26-25-20(31-23)14-5-15-3-1-2-4-15)16-6-10-18(11-7-16)30-19-12-8-17(9-13-19)22(28)29/h6-7,10-11,15,17,19H,1-5,8-9,12-14H2,(H,28,29)(H,24,26,27).
What are the key properties of 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46851297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).