2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide

C29H35Cl2N3O4S — CID 24745971

About 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide

2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide (PubChem CID 24745971) has the molecular formula C29H35Cl2N3O4S and a molecular weight of 592.59 g/mol. Its IUPAC name is 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide
• PubChem CID: 24745971
• Molecular Formula: C29H35Cl2N3O4S
• Molecular Weight: 592.59 g/mol
• Exact Mass: 591.17
• IUPAC Name: 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide
• SMILES: Cc1cccc(CN(C(=O)C(CN)Cc2cnc(OCCOc3c(Cl)cc([C@@H](C)O)cc3Cl)s2)C2CC2)c1C
• InChI: InChI=1S/C29H35Cl2N3O4S/c1-17-5-4-6-20(18(17)2)16-34(23-7-8-23)28(36)22(14-32)11-24-15-33-29(39-24)38-10-9-37-27-25(30)12-21(19(3)35)13-26(27)31/h4-6,12-13,15,19,22-23,35H,7-11,14,16,32H2,1-3H3/t19-,22?/m1/s1
• InChIKey: DQQCUGGKFGRSHW-LCQOSCCDSA-N
• XLogP: 5.89
• TPSA: 97.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide?

The IUPAC name of 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide (CID 24745971) is 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide.

What is the SMILES notation for 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide?

The canonical SMILES for 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide is Cc1cccc(CN(C(=O)C(CN)Cc2cnc(OCCOc3c(Cl)cc([C@@H](C)O)cc3Cl)s2)C2CC2)c1C.

What is the InChIKey of 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide?

The InChIKey is DQQCUGGKFGRSHW-LCQOSCCDSA-N. The full InChI is InChI=1S/C29H35Cl2N3O4S/c1-17-5-4-6-20(18(17)2)16-34(23-7-8-23)28(36)22(14-32)11-24-15-33-29(39-24)38-10-9-37-27-25(30)12-21(19(3)35)13-26(27)31/h4-6,12-13,15,19,22-23,35H,7-11,14,16,32H2,1-3H3/t19-,22?/m1/s1.

What are the key properties of 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide?

2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide has a molecular weight of 592.59 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide is sourced from PubChem (CID 24745971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).