N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide

C28H27F2N7O4S2 — CID 21358595

About N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide

N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358595) has the molecular formula C28H27F2N7O4S2 and a molecular weight of 627.70 g/mol. Its IUPAC name is N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• PubChem CID: 21358595
• Molecular Formula: C28H27F2N7O4S2
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.15
• IUPAC Name: N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCCN5CCCC5=O)nc4N)n3)c(F)cc2F)c1
• InChI: InChI=1S/C28H27F2N7O4S2/c1-41-16-6-2-5-15(11-16)25(39)33-20-12-17(18(29)13-19(20)30)21-14-42-26(34-21)23-24(31)35-28(43-23)36-27(40)32-8-4-10-37-9-3-7-22(37)38/h2,5-6,11-14H,3-4,7-10,31H2,1H3,(H,33,39)(H2,32,35,36,40)
• InChIKey: MYFXYSADAMBVLB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 151.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The IUPAC name of N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 21358595) is N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

What is the SMILES notation for N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The canonical SMILES for N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCCCN5CCCC5=O)nc4N)n3)c(F)cc2F)c1.

What is the InChIKey of N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The InChIKey is MYFXYSADAMBVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O4S2/c1-41-16-6-2-5-15(11-16)25(39)33-20-12-17(18(29)13-19(20)30)21-14-42-26(34-21)23-24(31)35-28(43-23)36-27(40)32-8-4-10-37-9-3-7-22(37)38/h2,5-6,11-14H,3-4,7-10,31H2,1H3,(H,33,39)(H2,32,35,36,40).

What are the key properties of N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 627.70 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-amino-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).