(2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide

C27H30ClF2N3O3S — CID 24745806

About (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide

(2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide (PubChem CID 24745806) has the molecular formula C27H30ClF2N3O3S and a molecular weight of 550.07 g/mol. Its IUPAC name is (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide
• PubChem CID: 24745806
• Molecular Formula: C27H30ClF2N3O3S
• Molecular Weight: 550.07 g/mol
• Exact Mass: 549.17
• IUPAC Name: (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide
• SMILES: Cc1cccc(CN(C(=O)[C@@H](CN)Cc2cnc(OCCOc3c(F)ccc(F)c3Cl)s2)C2CC2)c1C
• InChI: InChI=1S/C27H30ClF2N3O3S/c1-16-4-3-5-18(17(16)2)15-33(20-6-7-20)26(34)19(13-31)12-21-14-32-27(37-21)36-11-10-35-25-23(30)9-8-22(29)24(25)28/h3-5,8-9,14,19-20H,6-7,10-13,15,31H2,1-2H3/t19-/m1/s1
• InChIKey: BMXMCSXVGUEELO-LJQANCHMSA-N
• XLogP: 5.46
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.07
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide?

The IUPAC name of (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide (CID 24745806) is (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide.

What is the SMILES notation for (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide?

The canonical SMILES for (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide is Cc1cccc(CN(C(=O)[C@@H](CN)Cc2cnc(OCCOc3c(F)ccc(F)c3Cl)s2)C2CC2)c1C.

What is the InChIKey of (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide?

The InChIKey is BMXMCSXVGUEELO-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30ClF2N3O3S/c1-16-4-3-5-18(17(16)2)15-33(20-6-7-20)26(34)19(13-31)12-21-14-32-27(37-21)36-11-10-35-25-23(30)9-8-22(29)24(25)28/h3-5,8-9,14,19-20H,6-7,10-13,15,31H2,1-2H3/t19-/m1/s1.

What are the key properties of (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide?

(2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide has a molecular weight of 550.07 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide is sourced from PubChem (CID 24745806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).