2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid

C21H27N3O3S — CID 46851124

IUPAC2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESCC(C)Cc1nnc(NC(=O)c2ccc(C3CCC(CC(=O)O)CC3)cc2)s1
InChIInChI=1S/C21H27N3O3S/c1-13(2)11-18-23-24-21(28-18)22-20(27)17-9-7-16(8-10-17)15-5-3-14(4-6-15)12-19(25)26/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,25,26)(H,22,24,27)
InChIKeyXMKGIRXDLXONLW-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.74
Rot. Bonds7

About 2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid (PubChem CID 46851124) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
PubChem CID46851124
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESCC(C)Cc1nnc(NC(=O)c2ccc(C3CCC(CC(=O)O)CC3)cc2)s1
InChIInChI=1S/C21H27N3O3S/c1-13(2)11-18-23-24-21(28-18)22-20(27)17-9-7-16(8-10-17)15-5-3-14(4-6-15)12-19(25)26/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,25,26)(H,22,24,27)
InChIKeyXMKGIRXDLXONLW-UHFFFAOYSA-N
XLogP4.74
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid (CID 46851124) is 2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid is CC(C)Cc1nnc(NC(=O)c2ccc(C3CCC(CC(=O)O)CC3)cc2)s1.
What is the InChIKey of 2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is XMKGIRXDLXONLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-13(2)11-18-23-24-21(28-18)22-20(27)17-9-7-16(8-10-17)15-5-3-14(4-6-15)12-19(25)26/h7-10,13-15H,3-6,11-12H2,1-2H3,(H,25,26)(H,22,24,27).
What are the key properties of 2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 401.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46851124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).