4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

C17H27N3O2S — CID 16876319

IUPAC4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nnc(C3CCCO3)s2)CC1
InChIInChI=1S/C17H27N3O2S/c1-2-3-5-12-7-9-13(10-8-12)15(21)18-17-20-19-16(23-17)14-6-4-11-22-14/h12-14H,2-11H2,1H3,(H,18,20,21)
InChIKeyXPRFPAUBYUSJLW-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.32
Rot. Bonds6

About 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide

4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 16876319) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
PubChem CID16876319
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nnc(C3CCCO3)s2)CC1
InChIInChI=1S/C17H27N3O2S/c1-2-3-5-12-7-9-13(10-8-12)15(21)18-17-20-19-16(23-17)14-6-4-11-22-14/h12-14H,2-11H2,1H3,(H,18,20,21)
InChIKeyXPRFPAUBYUSJLW-UHFFFAOYSA-N
XLogP4.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide (CID 16876319) is 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2nnc(C3CCCO3)s2)CC1.
What is the InChIKey of 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?
The InChIKey is XPRFPAUBYUSJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-2-3-5-12-7-9-13(10-8-12)15(21)18-17-20-19-16(23-17)14-6-4-11-22-14/h12-14H,2-11H2,1H3,(H,18,20,21).
What are the key properties of 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide?
4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 16876319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).