4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

C22H25N5O3S2 — CID 650132

IUPAC4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)s1
InChIInChI=1S/C22H25N5O3S2/c1-2-20-24-25-22(31-20)23-21(28)18-8-10-19(11-9-18)32(29,30)27-14-12-26(13-15-27)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,23,25,28)
InChIKeyCOSBMASZTZGDNP-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.86
Rot. Bonds7

About 4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 650132) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID650132
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC Name4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)s1
InChIInChI=1S/C22H25N5O3S2/c1-2-20-24-25-22(31-20)23-21(28)18-8-10-19(11-9-18)32(29,30)27-14-12-26(13-15-27)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,23,25,28)
InChIKeyCOSBMASZTZGDNP-UHFFFAOYSA-N
XLogP2.86
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (CID 650132) is 4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)s1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is COSBMASZTZGDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-2-20-24-25-22(31-20)23-21(28)18-8-10-19(11-9-18)32(29,30)27-14-12-26(13-15-27)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,23,25,28).
What are the key properties of 4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 471.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 650132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).