N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide

C20H27N5O2S — CID 1398515

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C20H27N5O2S/c1-15(2)14-18-22-23-20(28-18)21-17(26)8-9-19(27)25-12-10-24(11-13-25)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,23,26)
InChIKeyIUTXEFBZTSVZNJ-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.80
Rot. Bonds7

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide (PubChem CID 1398515) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
PubChem CID1398515
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C20H27N5O2S/c1-15(2)14-18-22-23-20(28-18)21-17(26)8-9-19(27)25-12-10-24(11-13-25)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,23,26)
InChIKeyIUTXEFBZTSVZNJ-UHFFFAOYSA-N
XLogP2.80
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide (CID 1398515) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide is CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The InChIKey is IUTXEFBZTSVZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-15(2)14-18-22-23-20(28-18)21-17(26)8-9-19(27)25-12-10-24(11-13-25)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,23,26).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide has a molecular weight of 401.54 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide is sourced from PubChem (CID 1398515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).