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

C20H26ClN5O3S — CID 664693

IUPAC4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1
InChIInChI=1S/C20H26ClN5O3S/c1-3-18-23-24-20(30-18)22-17(27)6-7-19(28)26-10-8-25(9-11-26)13-14-12-15(21)4-5-16(14)29-2/h4-5,12H,3,6-11,13H2,1-2H3,(H,22,24,27)
InChIKeyUGYNCNDGVWSRQQ-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.83
Rot. Bonds8

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

4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (PubChem CID 664693) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
PubChem CID664693
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1
InChIInChI=1S/C20H26ClN5O3S/c1-3-18-23-24-20(30-18)22-17(27)6-7-19(28)26-10-8-25(9-11-26)13-14-12-15(21)4-5-16(14)29-2/h4-5,12H,3,6-11,13H2,1-2H3,(H,22,24,27)
InChIKeyUGYNCNDGVWSRQQ-UHFFFAOYSA-N
XLogP2.83
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (CID 664693) is 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1.
What is the InChIKey of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The InChIKey is UGYNCNDGVWSRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-3-18-23-24-20(30-18)22-17(27)6-7-19(28)26-10-8-25(9-11-26)13-14-12-15(21)4-5-16(14)29-2/h4-5,12H,3,6-11,13H2,1-2H3,(H,22,24,27).
What are the key properties of 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide has a molecular weight of 451.98 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 664693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).