N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide

C28H29N9O6S — CID 155520525

IUPACN-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N9O6S/c1-34-11-13-35(14-12-34)10-9-26-31-32-28(43-26)24-17-29-25-8-3-19(18-36(24)25)20-15-23(27(42-2)30-16-20)33-44(40,41)22-6-4-21(5-7-22)37(38)39/h3-8,15-18,33H,9-14H2,1-2H3
InChIKeyHVSLCRWHNDDTFQ-UHFFFAOYSA-N
MW619.66 g/mol
LogP2.95
Rot. Bonds10

About N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide

N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide (PubChem CID 155520525) has the molecular formula C28H29N9O6S and a molecular weight of 619.66 g/mol. Its IUPAC name is N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide
PubChem CID155520525
Molecular FormulaC28H29N9O6S
Molecular Weight619.66 g/mol
Exact Mass619.20
IUPAC NameN-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N9O6S/c1-34-11-13-35(14-12-34)10-9-26-31-32-28(43-26)24-17-29-25-8-3-19(18-36(24)25)20-15-23(27(42-2)30-16-20)33-44(40,41)22-6-4-21(5-7-22)37(38)39/h3-8,15-18,33H,9-14H2,1-2H3
InChIKeyHVSLCRWHNDDTFQ-UHFFFAOYSA-N
XLogP2.95
TPSA174.13 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.66
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide (CID 155520525) is N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide is COc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide?
The InChIKey is HVSLCRWHNDDTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O6S/c1-34-11-13-35(14-12-34)10-9-26-31-32-28(43-26)24-17-29-25-8-3-19(18-36(24)25)20-15-23(27(42-2)30-16-20)33-44(40,41)22-6-4-21(5-7-22)37(38)39/h3-8,15-18,33H,9-14H2,1-2H3.
What are the key properties of N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide?
N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide has a molecular weight of 619.66 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[3-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 155520525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).