N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

C24H24FN7O3S2 — CID 118278957

About N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (PubChem CID 118278957) has the molecular formula C24H24FN7O3S2 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
• PubChem CID: 118278957
• Molecular Formula: C24H24FN7O3S2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1cccc(NS(=O)(=O)C2CN(CCF)C2)c1
• InChI: InChI=1S/C24H24FN7O3S2/c1-15-22(24(36-30-15)29-21-12-26-19-7-2-3-8-20(19)28-21)23(33)27-16-5-4-6-17(11-16)31-37(34,35)18-13-32(14-18)10-9-25/h2-8,11-12,18,31H,9-10,13-14H2,1H3,(H,27,33)(H,28,29)
• InChIKey: IZCAAMYCNXMWRI-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 129.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (CID 118278957) is N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?

The canonical SMILES for N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1cccc(NS(=O)(=O)C2CN(CCF)C2)c1.

What is the InChIKey of N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?

The InChIKey is IZCAAMYCNXMWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3S2/c1-15-22(24(36-30-15)29-21-12-26-19-7-2-3-8-20(19)28-21)23(33)27-16-5-4-6-17(11-16)31-37(34,35)18-13-32(14-18)10-9-25/h2-8,11-12,18,31H,9-10,13-14H2,1H3,(H,27,33)(H,28,29).

What are the key properties of N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?

N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118278957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).