trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide

C20H19FN2O2S — CID 86275609

IUPACtrans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide
SMILESCc1c(F)cccc1[C@]1(C(=O)NO)CC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H19FN2O2S/c1-12-14(5-4-6-15(12)21)20(19(24)23-25)10-9-13(11-20)18-22-16-7-2-3-8-17(16)26-18/h2-8,13,25H,9-11H2,1H3,(H,23,24)/t13-,20+/m1/s1
InChIKeyBBHYQXANTPSPQY-XCLFUZPHSA-N
MW370.45 g/mol
LogP4.45
Rot. Bonds3

About trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide

trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide (PubChem CID 86275609) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide
PubChem CID86275609
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Nametrans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide
SMILESCc1c(F)cccc1[C@]1(C(=O)NO)CC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H19FN2O2S/c1-12-14(5-4-6-15(12)21)20(19(24)23-25)10-9-13(11-20)18-22-16-7-2-3-8-17(16)26-18/h2-8,13,25H,9-11H2,1H3,(H,23,24)/t13-,20+/m1/s1
InChIKeyBBHYQXANTPSPQY-XCLFUZPHSA-N
XLogP4.45
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide (CID 86275609) is trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide is Cc1c(F)cccc1[C@]1(C(=O)NO)CC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
The InChIKey is BBHYQXANTPSPQY-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-12-14(5-4-6-15(12)21)20(19(24)23-25)10-9-13(11-20)18-22-16-7-2-3-8-17(16)26-18/h2-8,13,25H,9-11H2,1H3,(H,23,24)/t13-,20+/m1/s1.
What are the key properties of trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(1,3-benzothiazol-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 86275609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).