3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

C16H27N3OS — CID 4313411

IUPAC3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)Cc1nnc(NC(=O)CCC2CCCCC2)s1
InChIInChI=1S/C16H27N3OS/c1-16(2,3)11-14-18-19-15(21-14)17-13(20)10-9-12-7-5-4-6-8-12/h12H,4-11H2,1-3H3,(H,17,19,20)
InChIKeyJPXANYFHAYTWNN-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.43
Rot. Bonds5

About 3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 4313411) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID4313411
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)Cc1nnc(NC(=O)CCC2CCCCC2)s1
InChIInChI=1S/C16H27N3OS/c1-16(2,3)11-14-18-19-15(21-14)17-13(20)10-9-12-7-5-4-6-8-12/h12H,4-11H2,1-3H3,(H,17,19,20)
InChIKeyJPXANYFHAYTWNN-UHFFFAOYSA-N
XLogP4.43
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 4313411) is 3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)(C)Cc1nnc(NC(=O)CCC2CCCCC2)s1.
What is the InChIKey of 3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is JPXANYFHAYTWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-16(2,3)11-14-18-19-15(21-14)17-13(20)10-9-12-7-5-4-6-8-12/h12H,4-11H2,1-3H3,(H,17,19,20).
What are the key properties of 3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 309.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 4313411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).