4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide

C21H28ClN5O2S — CID 4036170

IUPAC4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C21H28ClN5O2S/c1-15(2)13-19-24-25-21(30-19)23-18(28)7-8-20(29)27-11-9-26(10-12-27)14-16-3-5-17(22)6-4-16/h3-6,15H,7-14H2,1-2H3,(H,23,25,28)
InChIKeyIHBGGLQGSLONQR-UHFFFAOYSA-N
MW450.01 g/mol
LogP3.45
Rot. Bonds8

About 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (PubChem CID 4036170) has the molecular formula C21H28ClN5O2S and a molecular weight of 450.01 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
PubChem CID4036170
Molecular FormulaC21H28ClN5O2S
Molecular Weight450.01 g/mol
Exact Mass449.17
IUPAC Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C21H28ClN5O2S/c1-15(2)13-19-24-25-21(30-19)23-18(28)7-8-20(29)27-11-9-26(10-12-27)14-16-3-5-17(22)6-4-16/h3-6,15H,7-14H2,1-2H3,(H,23,25,28)
InChIKeyIHBGGLQGSLONQR-UHFFFAOYSA-N
XLogP3.45
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (CID 4036170) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The InChIKey is IHBGGLQGSLONQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2S/c1-15(2)13-19-24-25-21(30-19)23-18(28)7-8-20(29)27-11-9-26(10-12-27)14-16-3-5-17(22)6-4-16/h3-6,15H,7-14H2,1-2H3,(H,23,25,28).
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide has a molecular weight of 450.01 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 4036170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).