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

C29H35Cl2N3O4S — CID 69079490

IUPAC(2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide
SMILESCc1cccc(CN(C(=O)[C@@H](CN)Cc2cnc(OCCOc3c(Cl)cc(C(C)O)cc3Cl)s2)C2CC2)c1C
InChIInChI=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
InChIKeyDQQCUGGKFGRSHW-AVKWCDSFSA-N
MW592.59 g/mol
LogP5.89
Rot. Bonds13

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

(2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide (PubChem CID 69079490) has the molecular formula C29H35Cl2N3O4S and a molecular weight of 592.59 g/mol. Its IUPAC name is (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide
PubChem CID69079490
Molecular FormulaC29H35Cl2N3O4S
Molecular Weight592.59 g/mol
Exact Mass591.17
IUPAC Name(2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide
SMILESCc1cccc(CN(C(=O)[C@@H](CN)Cc2cnc(OCCOc3c(Cl)cc(C(C)O)cc3Cl)s2)C2CC2)c1C
InChIInChI=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
InChIKeyDQQCUGGKFGRSHW-AVKWCDSFSA-N
XLogP5.89
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide (CID 69079490) is (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide is Cc1cccc(CN(C(=O)[C@@H](CN)Cc2cnc(OCCOc3c(Cl)cc(C(C)O)cc3Cl)s2)C2CC2)c1C.
What is the InChIKey of (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide?
The InChIKey is DQQCUGGKFGRSHW-AVKWCDSFSA-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 (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide?
(2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(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 (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[2-[2,6-dichloro-4-(1-hydroxyethyl)phenoxy]ethoxy]-1,3-thiazol-5-yl]-N-[(2,3-dimethylphenyl)methyl]propanamide is sourced from PubChem (CID 69079490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).