4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

C20H27N5O5S2 — CID 4616513

IUPAC4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1
InChIInChI=1S/C20H27N5O5S2/c1-3-4-18-22-23-20(31-18)21-17(26)9-10-19(27)24-11-13-25(14-12-24)32(28,29)16-7-5-15(30-2)6-8-16/h5-8H,3-4,9-14H2,1-2H3,(H,21,23,26)
InChIKeyLVUAWOVFCMFKQR-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.75
Rot. Bonds9

About 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 4616513) has the molecular formula C20H27N5O5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID4616513
Molecular FormulaC20H27N5O5S2
Molecular Weight481.60 g/mol
Exact Mass481.15
IUPAC Name4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1
InChIInChI=1S/C20H27N5O5S2/c1-3-4-18-22-23-20(31-18)21-17(26)9-10-19(27)24-11-13-25(14-12-24)32(28,29)16-7-5-15(30-2)6-8-16/h5-8H,3-4,9-14H2,1-2H3,(H,21,23,26)
InChIKeyLVUAWOVFCMFKQR-UHFFFAOYSA-N
XLogP1.75
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 4616513) is 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is LVUAWOVFCMFKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S2/c1-3-4-18-22-23-20(31-18)21-17(26)9-10-19(27)24-11-13-25(14-12-24)32(28,29)16-7-5-15(30-2)6-8-16/h5-8H,3-4,9-14H2,1-2H3,(H,21,23,26).
What are the key properties of 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 481.60 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 4616513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).