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

C19H24ClN5O5S2 — CID 3887994

IUPAC4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)s1
InChIInChI=1S/C19H24ClN5O5S2/c1-3-17-22-23-19(31-17)21-16(26)6-7-18(27)24-8-10-25(11-9-24)32(28,29)15-12-13(20)4-5-14(15)30-2/h4-5,12H,3,6-11H2,1-2H3,(H,21,23,26)
InChIKeyKTFDGKZTFFJYMJ-UHFFFAOYSA-N
MW502.02 g/mol
LogP2.01
Rot. Bonds8

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

4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (PubChem CID 3887994) has the molecular formula C19H24ClN5O5S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
PubChem CID3887994
Molecular FormulaC19H24ClN5O5S2
Molecular Weight502.02 g/mol
Exact Mass501.09
IUPAC Name4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)s1
InChIInChI=1S/C19H24ClN5O5S2/c1-3-17-22-23-19(31-17)21-16(26)6-7-18(27)24-8-10-25(11-9-24)32(28,29)15-12-13(20)4-5-14(15)30-2/h4-5,12H,3,6-11H2,1-2H3,(H,21,23,26)
InChIKeyKTFDGKZTFFJYMJ-UHFFFAOYSA-N
XLogP2.01
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (CID 3887994) is 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-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)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is CCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)s1.
What is the InChIKey of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The InChIKey is KTFDGKZTFFJYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O5S2/c1-3-17-22-23-19(31-17)21-16(26)6-7-18(27)24-8-10-25(11-9-24)32(28,29)15-12-13(20)4-5-14(15)30-2/h4-5,12H,3,6-11H2,1-2H3,(H,21,23,26).
What are the key properties of 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide has a molecular weight of 502.02 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 3887994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).