3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

About 3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146450542) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is 3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name	3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID	146450542
Molecular Formula	C22H21ClFN5O3S
Molecular Weight	489.96 g/mol
Exact Mass	489.10
IUPAC Name	3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILES	Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)c2n(c1C(=O)C(=O)NCc1cnc(N)s1)CCCC2
InChI	InChI=1S/C22H21ClFN5O3S/c1-11-17(20(31)28-12-5-6-15(24)14(23)8-12)16-4-2-3-7-29(16)18(11)19(30)21(32)26-9-13-10-27-22(25)33-13/h5-6,8,10H,2-4,7,9H2,1H3,(H2,25,27)(H,26,32)(H,28,31)
InChIKey	MFPLFNBNNFQARY-UHFFFAOYSA-N
XLogP	3.72
TPSA	119.11 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The IUPAC name of 3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146450542) is 3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.

What is the SMILES notation for 3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The canonical SMILES for 3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)c2n(c1C(=O)C(=O)NCc1cnc(N)s1)CCCC2.

What is the InChIKey of 3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The InChIKey is MFPLFNBNNFQARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c1-11-17(20(31)28-12-5-6-15(24)14(23)8-12)16-4-2-3-7-29(16)18(11)19(30)21(32)26-9-13-10-27-22(25)33-13/h5-6,8,10H,2-4,7,9H2,1H3,(H2,25,27)(H,26,32)(H,28,31).

What are the key properties of 3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?

3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 489.96 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146450542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).