3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

C25H28F3N3O4S — CID 90791036

IUPAC3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCOCCOc1ccc2nc(C3(NC(=O)CC(N)Cc4cc(F)c(F)cc4F)CCOCC3)sc2c1
InChIInChI=1S/C25H28F3N3O4S/c1-33-8-9-35-17-2-3-21-22(13-17)36-24(30-21)25(4-6-34-7-5-25)31-23(32)12-16(29)10-15-11-19(27)20(28)14-18(15)26/h2-3,11,13-14,16H,4-10,12,29H2,1H3,(H,31,32)
InChIKeyCHOHYHSFVOBJFY-UHFFFAOYSA-N
MW523.58 g/mol
LogP3.82
Rot. Bonds10

About 3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 90791036) has the molecular formula C25H28F3N3O4S and a molecular weight of 523.58 g/mol. Its IUPAC name is 3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID90791036
Molecular FormulaC25H28F3N3O4S
Molecular Weight523.58 g/mol
Exact Mass523.18
IUPAC Name3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESCOCCOc1ccc2nc(C3(NC(=O)CC(N)Cc4cc(F)c(F)cc4F)CCOCC3)sc2c1
InChIInChI=1S/C25H28F3N3O4S/c1-33-8-9-35-17-2-3-21-22(13-17)36-24(30-21)25(4-6-34-7-5-25)31-23(32)12-16(29)10-15-11-19(27)20(28)14-18(15)26/h2-3,11,13-14,16H,4-10,12,29H2,1H3,(H,31,32)
InChIKeyCHOHYHSFVOBJFY-UHFFFAOYSA-N
XLogP3.82
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[5-carbamimidamido-1-(6-methoxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646608
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-methoxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11215345
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25212368
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25212459
(3R)-3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 44590129
(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide
CID 44590183
(3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 44590185
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxy-1,3-benzothiazol-2-yl)ethane-1,2-dione
CID 11597005
2-[4-(1,3-benzothiazol-2-yloxy)-2-fluorophenyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 155545668
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)but-3-enamide
CID 6211919
(3R)-3-amino-4-(2,4,5-trifluorophenyl)-N-{4-[6-(2-methoxyethoxy)benzothiazol-2-yl]tetrahydropyran-4-yl}butanamide
CID 25110685
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
CID 44589987

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of 3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 90791036) is 3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for 3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for 3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is COCCOc1ccc2nc(C3(NC(=O)CC(N)Cc4cc(F)c(F)cc4F)CCOCC3)sc2c1.
What is the InChIKey of 3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is CHOHYHSFVOBJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4S/c1-33-8-9-35-17-2-3-21-22(13-17)36-24(30-21)25(4-6-34-7-5-25)31-23(32)12-16(29)10-15-11-19(27)20(28)14-18(15)26/h2-3,11,13-14,16H,4-10,12,29H2,1H3,(H,31,32).
What are the key properties of 3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 523.58 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]oxan-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 90791036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).