N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide

C22H25N5O3S2 — CID 66801259

IUPACN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12
InChIInChI=1S/C22H25N5O3S2/c28-32(29,20-9-5-8-19-21(20)23-16-31-19)24-10-3-4-11-26-12-14-27(15-13-26)22-17-6-1-2-7-18(17)30-25-22/h1-2,5-9,16,24H,3-4,10-15H2
InChIKeyKJUKPXSKIBFZAX-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.32
Rot. Bonds8

About N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 66801259) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID66801259
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12
InChIInChI=1S/C22H25N5O3S2/c28-32(29,20-9-5-8-19-21(20)23-16-31-19)24-10-3-4-11-26-12-14-27(15-13-26)22-17-6-1-2-7-18(17)30-25-22/h1-2,5-9,16,24H,3-4,10-15H2
InChIKeyKJUKPXSKIBFZAX-UHFFFAOYSA-N
XLogP3.32
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide
CID 56944086
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide
CID 56944473
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide
CID 66801116
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 66801333
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide
CID 66801565
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]thiophene-2-sulfonamide
CID 90644076
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
CID 90644077
N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1,3-benzothiazole-4-sulfonamide
CID 71151470
N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]azetidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide
CID 71151653
N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-1,3-benzothiazole-4-sulfonamide
CID 71151658
N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]azetidin-3-yl]methyl]-1,3-benzothiazole-5-sulfonamide
CID 71152237
N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 71738384

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide (CID 66801259) is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide is O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is KJUKPXSKIBFZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c28-32(29,20-9-5-8-19-21(20)23-16-31-19)24-10-3-4-11-26-12-14-27(15-13-26)22-17-6-1-2-7-18(17)30-25-22/h1-2,5-9,16,24H,3-4,10-15H2.
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 471.61 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 66801259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).