3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide

C30H33F2N3O3S — CID 10239752

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide
SMILESCCc1cccc(CNC[C@@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)CC(OC)c2nc3ccccc3s2)c1
InChIInChI=1S/C30H33F2N3O3S/c1-3-19-7-6-8-20(11-19)17-33-18-26(36)25(14-21-12-22(31)15-23(32)13-21)34-29(37)16-27(38-2)30-35-24-9-4-5-10-28(24)39-30/h4-13,15,25-27,33,36H,3,14,16-18H2,1-2H3,(H,34,37)/t25-,26-,27?/m1/s1
InChIKeyUYUUTMCICWHWHB-QMMNWOAZSA-N
MW553.68 g/mol
LogP5.09
Rot. Bonds13

About 3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide

3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide (PubChem CID 10239752) has the molecular formula C30H33F2N3O3S and a molecular weight of 553.68 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide
PubChem CID10239752
Molecular FormulaC30H33F2N3O3S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide
SMILESCCc1cccc(CNC[C@@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)CC(OC)c2nc3ccccc3s2)c1
InChIInChI=1S/C30H33F2N3O3S/c1-3-19-7-6-8-20(11-19)17-33-18-26(36)25(14-21-12-22(31)15-23(32)13-21)34-29(37)16-27(38-2)30-35-24-9-4-5-10-28(24)39-30/h4-13,15,25-27,33,36H,3,14,16-18H2,1-2H3,(H,34,37)/t25-,26-,27?/m1/s1
InChIKeyUYUUTMCICWHWHB-QMMNWOAZSA-N
XLogP5.09
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
CID 10228452
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide
CID 21086972
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide
CID 58802782
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 69025655
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(methanesulfonamido)-5-methyl-1,3-thiazol-4-yl]acetamide
CID 139979474
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide
CID 68609462

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide (CID 10239752) is 3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide is CCc1cccc(CNC[C@@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)CC(OC)c2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide?
The InChIKey is UYUUTMCICWHWHB-QMMNWOAZSA-N. The full InChI is InChI=1S/C30H33F2N3O3S/c1-3-19-7-6-8-20(11-19)17-33-18-26(36)25(14-21-12-22(31)15-23(32)13-21)34-29(37)16-27(38-2)30-35-24-9-4-5-10-28(24)39-30/h4-13,15,25-27,33,36H,3,14,16-18H2,1-2H3,(H,34,37)/t25-,26-,27?/m1/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide?
3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide has a molecular weight of 553.68 g/mol, XLogP of 5.09, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-methoxypropanamide is sourced from PubChem (CID 10239752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).