5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole

C21H25ClN4O3S — CID 71483613

IUPAC5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole
SMILESCCCCOC1CC(c2ccccc2)C([N+](=O)[O-])=C2N(Cc3cnc(Cl)s3)CCN21
InChIInChI=1S/C21H25ClN4O3S/c1-2-3-11-29-18-12-17(15-7-5-4-6-8-15)19(26(27)28)20-24(9-10-25(18)20)14-16-13-23-21(22)30-16/h4-8,13,17-18H,2-3,9-12,14H2,1H3
InChIKeyDLWFHVXWJGVACG-UHFFFAOYSA-N
MW448.98 g/mol
LogP4.69
Rot. Bonds8

About 5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole

5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole (PubChem CID 71483613) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is 5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole.

Molecular Properties

Compound Name5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole
PubChem CID71483613
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Name5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole
SMILESCCCCOC1CC(c2ccccc2)C([N+](=O)[O-])=C2N(Cc3cnc(Cl)s3)CCN21
InChIInChI=1S/C21H25ClN4O3S/c1-2-3-11-29-18-12-17(15-7-5-4-6-8-15)19(26(27)28)20-24(9-10-25(18)20)14-16-13-23-21(22)30-16/h4-8,13,17-18H,2-3,9-12,14H2,1H3
InChIKeyDLWFHVXWJGVACG-UHFFFAOYSA-N
XLogP4.69
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole?
The IUPAC name of 5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole (CID 71483613) is 5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole.
What is the SMILES notation for 5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole?
The canonical SMILES for 5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole is CCCCOC1CC(c2ccccc2)C([N+](=O)[O-])=C2N(Cc3cnc(Cl)s3)CCN21.
What is the InChIKey of 5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole?
The InChIKey is DLWFHVXWJGVACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-2-3-11-29-18-12-17(15-7-5-4-6-8-15)19(26(27)28)20-24(9-10-25(18)20)14-16-13-23-21(22)30-16/h4-8,13,17-18H,2-3,9-12,14H2,1H3.
What are the key properties of 5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole?
5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole has a molecular weight of 448.98 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-butoxy-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]-2-chloro-1,3-thiazole is sourced from PubChem (CID 71483613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).