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

C22H26N6O3S — CID 56944189

IUPACN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cnc2ccccn12
InChIInChI=1S/C22H26N6O3S/c29-32(30,21-17-23-20-9-3-5-12-28(20)21)24-10-4-6-11-26-13-15-27(16-14-26)22-18-7-1-2-8-19(18)31-25-22/h1-3,5,7-9,12,17,24H,4,6,10-11,13-16H2
InChIKeyKGQVGHYBVLHORN-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.36
Rot. Bonds8

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

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide (PubChem CID 56944189) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide
PubChem CID56944189
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cnc2ccccn12
InChIInChI=1S/C22H26N6O3S/c29-32(30,21-17-23-20-9-3-5-12-28(20)21)24-10-4-6-11-26-13-15-27(16-14-26)22-18-7-1-2-8-19(18)31-25-22/h1-3,5,7-9,12,17,24H,4,6,10-11,13-16H2
InChIKeyKGQVGHYBVLHORN-UHFFFAOYSA-N
XLogP2.36
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide (CID 56944189) is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide is O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cnc2ccccn12.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide?
The InChIKey is KGQVGHYBVLHORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c29-32(30,21-17-23-20-9-3-5-12-28(20)21)24-10-4-6-11-26-13-15-27(16-14-26)22-18-7-1-2-8-19(18)31-25-22/h1-3,5,7-9,12,17,24H,4,6,10-11,13-16H2.
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide?
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide has a molecular weight of 454.56 g/mol, XLogP of 2.36, 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]imidazo[1,2-a]pyridine-3-sulfonamide is sourced from PubChem (CID 56944189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).