2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide

C22H15N5O4S — CID 11619203

IUPAC2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3cc([N+](=O)[O-])ccc23)sn1
InChIInChI=1S/C22H15N5O4S/c1-13-8-20(32-25-13)24-22(29)21(28)18-10-17(9-14-2-4-15(11-23)5-3-14)26-12-16(27(30)31)6-7-19(18)26/h2-8,10,12H,9H2,1H3,(H,24,29)
InChIKeyGAAXURHWZCCBKG-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.90
Rot. Bonds6

About 2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide

2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide (PubChem CID 11619203) has the molecular formula C22H15N5O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
PubChem CID11619203
Molecular FormulaC22H15N5O4S
Molecular Weight445.46 g/mol
Exact Mass445.08
IUPAC Name2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3cc([N+](=O)[O-])ccc23)sn1
InChIInChI=1S/C22H15N5O4S/c1-13-8-20(32-25-13)24-22(29)21(28)18-10-17(9-14-2-4-15(11-23)5-3-14)26-12-16(27(30)31)6-7-19(18)26/h2-8,10,12H,9H2,1H3,(H,24,29)
InChIKeyGAAXURHWZCCBKG-UHFFFAOYSA-N
XLogP3.90
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide (CID 11619203) is 2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide is Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3cc([N+](=O)[O-])ccc23)sn1.
What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The InChIKey is GAAXURHWZCCBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4S/c1-13-8-20(32-25-13)24-22(29)21(28)18-10-17(9-14-2-4-15(11-23)5-3-14)26-12-16(27(30)31)6-7-19(18)26/h2-8,10,12H,9H2,1H3,(H,24,29).
What are the key properties of 2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide has a molecular weight of 445.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide is sourced from PubChem (CID 11619203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).