3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide

C22H33N5O3S — CID 11950750

IUPAC3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide
SMILESCCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCCSC
InChIInChI=1S/C22H33N5O3S/c1-3-4-5-6-7-18-22(24-12-10-20(28)23-13-15-31-2)27-14-11-17(16-19(27)25-18)8-9-21(29)26-30/h8-9,11,14,16,24,30H,3-7,10,12-13,15H2,1-2H3,(H,23,28)(H,26,29)/b9-8+
InChIKeySARITOSNTXOTTR-CMDGGOBGSA-N
MW447.61 g/mol
LogP3.26
Rot. Bonds14

About 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide

3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide (PubChem CID 11950750) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide.

Molecular Properties

Compound Name3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide
PubChem CID11950750
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide
SMILESCCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCCSC
InChIInChI=1S/C22H33N5O3S/c1-3-4-5-6-7-18-22(24-12-10-20(28)23-13-15-31-2)27-14-11-17(16-19(27)25-18)8-9-21(29)26-30/h8-9,11,14,16,24,30H,3-7,10,12-13,15H2,1-2H3,(H,23,28)(H,26,29)/b9-8+
InChIKeySARITOSNTXOTTR-CMDGGOBGSA-N
XLogP3.26
TPSA107.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide?
The IUPAC name of 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide (CID 11950750) is 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide.
What is the SMILES notation for 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide?
The canonical SMILES for 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide is CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)NCCSC.
What is the InChIKey of 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide?
The InChIKey is SARITOSNTXOTTR-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-3-4-5-6-7-18-22(24-12-10-20(28)23-13-15-31-2)27-14-11-17(16-19(27)25-18)8-9-21(29)26-30/h8-9,11,14,16,24,30H,3-7,10,12-13,15H2,1-2H3,(H,23,28)(H,26,29)/b9-8+.
What are the key properties of 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide?
3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide has a molecular weight of 447.61 g/mol, XLogP of 3.26, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide is sourced from PubChem (CID 11950750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).