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

C19H24ClN5O2S — CID 664649

IUPAC4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C19H24ClN5O2S/c1-2-17-22-23-19(28-17)21-16(26)7-8-18(27)25-11-9-24(10-12-25)13-14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3,(H,21,23,26)
InChIKeyJTULFWJOBAZRMM-UHFFFAOYSA-N
MW421.95 g/mol
LogP2.82
Rot. Bonds7

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

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (PubChem CID 664649) has the molecular formula C19H24ClN5O2S and a molecular weight of 421.95 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
PubChem CID664649
Molecular FormulaC19H24ClN5O2S
Molecular Weight421.95 g/mol
Exact Mass421.13
IUPAC Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C19H24ClN5O2S/c1-2-17-22-23-19(28-17)21-16(26)7-8-18(27)25-11-9-24(10-12-25)13-14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3,(H,21,23,26)
InChIKeyJTULFWJOBAZRMM-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.82
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-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (CID 664649) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is CCc1nnc(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-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The InChIKey is JTULFWJOBAZRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2S/c1-2-17-22-23-19(28-17)21-16(26)7-8-18(27)25-11-9-24(10-12-25)13-14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3,(H,21,23,26).
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide has a molecular weight of 421.95 g/mol, XLogP of 2.82, 7 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-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 664649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).