N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide

C21H28N4O2S — CID 1409643

IUPACN'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide
SMILESCC(C)c1ccccc1NC(=O)CCC(=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C21H28N4O2S/c1-14(2)16-10-6-7-11-17(16)22-18(26)12-13-19(27)23-21-25-24-20(28-21)15-8-4-3-5-9-15/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyMJVDVVWTBJIBCD-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.07
Rot. Bonds7

About N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide

N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide (PubChem CID 1409643) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide.

Molecular Properties

Compound NameN'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide
PubChem CID1409643
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide
SMILESCC(C)c1ccccc1NC(=O)CCC(=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C21H28N4O2S/c1-14(2)16-10-6-7-11-17(16)22-18(26)12-13-19(27)23-21-25-24-20(28-21)15-8-4-3-5-9-15/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyMJVDVVWTBJIBCD-UHFFFAOYSA-N
XLogP5.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(4-methylphenyl)butanediamide
CID 1402158
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanamide
CID 684814
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1180198
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807587
N-(4-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1400083
N-(3-bromophenyl)-N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1398596
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-[(4-methylphenyl)methyl]butanediamide
CID 1400151
1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(2-methylphenyl)urea
CID 35524324
3-(cycloheptylamino)-N-(2-propan-2-ylphenyl)propanamide
CID 109031581
2-benzylsulfonyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
CID 647806
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylpiperidin-1-yl)acetamide
CID 46951664
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 5154361

Frequently Asked Questions

What is the IUPAC name of N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide?
The IUPAC name of N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide (CID 1409643) is N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide.
What is the SMILES notation for N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide?
The canonical SMILES for N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide is CC(C)c1ccccc1NC(=O)CCC(=O)Nc1nnc(C2CCCCC2)s1.
What is the InChIKey of N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide?
The InChIKey is MJVDVVWTBJIBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14(2)16-10-6-7-11-17(16)22-18(26)12-13-19(27)23-21-25-24-20(28-21)15-8-4-3-5-9-15/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3,(H,22,26)(H,23,25,27).
What are the key properties of N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide?
N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide has a molecular weight of 400.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-N-(2-propan-2-ylphenyl)butanediamide is sourced from PubChem (CID 1409643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).