N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride

C29H31Cl2F2N3O2S — CID 69495632

IUPACN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
SMILESCCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cccc(-c3nccs3)c2)c1.Cl.Cl
InChIInChI=1S/C29H29F2N3O2S.2ClH/c1-2-19-5-3-6-20(11-19)17-34(18-27(35)26(32)14-21-12-24(30)16-25(31)13-21)29(36)23-8-4-7-22(15-23)28-33-9-10-37-28;;/h3-13,15-16,26-27,35H,2,14,17-18,32H2,1H3;2*1H/t26-,27+;;/m0../s1
InChIKeyQDMMNAXKNOLCAI-MBUXBYMASA-N
MW594.56 g/mol
LogP6.07
Rot. Bonds10

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride (PubChem CID 69495632) has the molecular formula C29H31Cl2F2N3O2S and a molecular weight of 594.56 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
PubChem CID69495632
Molecular FormulaC29H31Cl2F2N3O2S
Molecular Weight594.56 g/mol
Exact Mass593.15
IUPAC NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
SMILESCCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cccc(-c3nccs3)c2)c1.Cl.Cl
InChIInChI=1S/C29H29F2N3O2S.2ClH/c1-2-19-5-3-6-20(11-19)17-34(18-27(35)26(32)14-21-12-24(30)16-25(31)13-21)29(36)23-8-4-7-22(15-23)28-33-9-10-37-28;;/h3-13,15-16,26-27,35H,2,14,17-18,32H2,1H3;2*1H/t26-,27+;;/m0../s1
InChIKeyQDMMNAXKNOLCAI-MBUXBYMASA-N
XLogP6.07
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-1,2-oxazole-5-carboxamide
CID 69320764
[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid
CID 91555948
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
CID 69321746
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 68608094
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 69321172
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-ethylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 69321374
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide
CID 58998849
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 69317727
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(azepane-1-carbonyl)-N-[(3-ethylphenyl)methyl]-5-methylbenzamide
CID 69317696
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide
CID 69320698
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide
CID 69322982
N,N-diethyl-3-(1,3-thiazol-2-yl)benzamide
CID 110372127

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride?
The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride (CID 69495632) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride.
What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride?
The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cccc(-c3nccs3)c2)c1.Cl.Cl.
What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride?
The InChIKey is QDMMNAXKNOLCAI-MBUXBYMASA-N. The full InChI is InChI=1S/C29H29F2N3O2S.2ClH/c1-2-19-5-3-6-20(11-19)17-34(18-27(35)26(32)14-21-12-24(30)16-25(31)13-21)29(36)23-8-4-7-22(15-23)28-33-9-10-37-28;;/h3-13,15-16,26-27,35H,2,14,17-18,32H2,1H3;2*1H/t26-,27+;;/m0../s1.
What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride?
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride has a molecular weight of 594.56 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride is sourced from PubChem (CID 69495632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).