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

C21H23N5O3S2 — CID 66801116

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12
InChIInChI=1S/C21H23N5O3S2/c27-31(28,19-8-3-7-18-20(19)22-15-30-18)23-9-4-10-25-11-13-26(14-12-25)21-16-5-1-2-6-17(16)29-24-21/h1-3,5-8,15,23H,4,9-14H2
InChIKeyDIXICAHJOXMZSL-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.93
Rot. Bonds7

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

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 66801116) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID66801116
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12
InChIInChI=1S/C21H23N5O3S2/c27-31(28,19-8-3-7-18-20(19)22-15-30-18)23-9-4-10-25-11-13-26(14-12-25)21-16-5-1-2-6-17(16)29-24-21/h1-3,5-8,15,23H,4,9-14H2
InChIKeyDIXICAHJOXMZSL-UHFFFAOYSA-N
XLogP2.93
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-benzothiazole-4-sulfonamide
CID 66801259
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-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide (CID 66801116) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide is O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is DIXICAHJOXMZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c27-31(28,19-8-3-7-18-20(19)22-15-30-18)23-9-4-10-25-11-13-26(14-12-25)21-16-5-1-2-6-17(16)29-24-21/h1-3,5-8,15,23H,4,9-14H2.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 457.58 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 66801116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).