[4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone

C26H28F2N2O2S — CID 142969041

IUPAC[4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone
SMILESO=C(c1ccc(-c2ccc(NC3=NC4C(F)CC(F)CC4S3)cc2)cc1)C1CCC[C@H]1CO
InChIInChI=1S/C26H28F2N2O2S/c27-19-12-22(28)24-23(13-19)33-26(30-24)29-20-10-8-16(9-11-20)15-4-6-17(7-5-15)25(32)21-3-1-2-18(21)14-31/h4-11,18-19,21-24,31H,1-3,12-14H2,(H,29,30)/t18-,19?,21?,22?,23?,24?/m0/s1
InChIKeyJNIZREOOWYLPII-DPSAPUFTSA-N
MW470.59 g/mol
LogP5.67
Rot. Bonds5

About [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone

[4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone (PubChem CID 142969041) has the molecular formula C26H28F2N2O2S and a molecular weight of 470.59 g/mol. Its IUPAC name is [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone.

Molecular Properties

Compound Name[4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone
PubChem CID142969041
Molecular FormulaC26H28F2N2O2S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC Name[4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone
SMILESO=C(c1ccc(-c2ccc(NC3=NC4C(F)CC(F)CC4S3)cc2)cc1)C1CCC[C@H]1CO
InChIInChI=1S/C26H28F2N2O2S/c27-19-12-22(28)24-23(13-19)33-26(30-24)29-20-10-8-16(9-11-20)15-4-6-17(7-5-15)25(32)21-3-1-2-18(21)14-31/h4-11,18-19,21-24,31H,1-3,12-14H2,(H,29,30)/t18-,19?,21?,22?,23?,24?/m0/s1
InChIKeyJNIZREOOWYLPII-DPSAPUFTSA-N
XLogP5.67
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone?
The IUPAC name of [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone (CID 142969041) is [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone.
What is the SMILES notation for [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone?
The canonical SMILES for [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone is O=C(c1ccc(-c2ccc(NC3=NC4C(F)CC(F)CC4S3)cc2)cc1)C1CCC[C@H]1CO.
What is the InChIKey of [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone?
The InChIKey is JNIZREOOWYLPII-DPSAPUFTSA-N. The full InChI is InChI=1S/C26H28F2N2O2S/c27-19-12-22(28)24-23(13-19)33-26(30-24)29-20-10-8-16(9-11-20)15-4-6-17(7-5-15)25(32)21-3-1-2-18(21)14-31/h4-11,18-19,21-24,31H,1-3,12-14H2,(H,29,30)/t18-,19?,21?,22?,23?,24?/m0/s1.
What are the key properties of [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone?
[4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone has a molecular weight of 470.59 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone is sourced from PubChem (CID 142969041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).