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

C28H29F2N7O3S2 — CID 21358608

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

N-[5-[2-[4-amino-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358608) has the molecular formula C28H29F2N7O3S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is N-[5-[2-[4-amino-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)-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-pyrrolidin-1-ylpropylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• PubChem CID: 21358608
• Molecular Formula: C28H29F2N7O3S2
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.17
• IUPAC Name: N-[5-[2-[4-amino-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)-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)nc4N)n3)c(F)cc2F)c1
• InChI: InChI=1S/C28H29F2N7O3S2/c1-40-17-7-4-6-16(12-17)25(38)33-21-13-18(19(29)14-20(21)30)22-15-41-26(34-22)23-24(31)35-28(42-23)36-27(39)32-8-5-11-37-9-2-3-10-37/h4,6-7,12-15H,2-3,5,8-11,31H2,1H3,(H,33,38)(H2,32,35,36,39)
• InChIKey: URPVOYZJDVJDHP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 134.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	5.66
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-pyrrolidin-1-ylpropylcarbamoylamino)-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-pyrrolidin-1-ylpropylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 21358608) is N-[5-[2-[4-amino-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)-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-pyrrolidin-1-ylpropylcarbamoylamino)-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-pyrrolidin-1-ylpropylcarbamoylamino)-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)nc4N)n3)c(F)cc2F)c1.

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

The InChIKey is URPVOYZJDVJDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O3S2/c1-40-17-7-4-6-16(12-17)25(38)33-21-13-18(19(29)14-20(21)30)22-15-41-26(34-22)23-24(31)35-28(42-23)36-27(39)32-8-5-11-37-9-2-3-10-37/h4,6-7,12-15H,2-3,5,8-11,31H2,1H3,(H,33,38)(H2,32,35,36,39).

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

N-[5-[2-[4-amino-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 613.72 g/mol, XLogP of 5.66, 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-pyrrolidin-1-ylpropylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).