(5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile

C21H16FN5O2S — CID 166843467

IUPAC(5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile
SMILESCC1CN(C#N)C2[C@@H]1N2C(=O)c1ncc(-c2ccncc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C21H16FN5O2S/c1-12-10-26(11-23)20-18(12)27(20)21(28)19-25-9-17(30-19)15-6-7-24-8-16(15)29-14-4-2-13(22)3-5-14/h2-9,12,18,20H,10H2,1H3/t12?,18-,20?,27?/m1/s1
InChIKeyQSABRSILMZPNSD-HGUVVFTRSA-N
MW421.46 g/mol
LogP3.72
Rot. Bonds4

About (5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile

(5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile (PubChem CID 166843467) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is (5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile.

Molecular Properties

Compound Name(5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile
PubChem CID166843467
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name(5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile
SMILESCC1CN(C#N)C2[C@@H]1N2C(=O)c1ncc(-c2ccncc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C21H16FN5O2S/c1-12-10-26(11-23)20-18(12)27(20)21(28)19-25-9-17(30-19)15-6-7-24-8-16(15)29-14-4-2-13(22)3-5-14/h2-9,12,18,20H,10H2,1H3/t12?,18-,20?,27?/m1/s1
InChIKeyQSABRSILMZPNSD-HGUVVFTRSA-N
XLogP3.72
TPSA82.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile?
The IUPAC name of (5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile (CID 166843467) is (5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile.
What is the SMILES notation for (5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile?
The canonical SMILES for (5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile is CC1CN(C#N)C2[C@@H]1N2C(=O)c1ncc(-c2ccncc2Oc2ccc(F)cc2)s1.
What is the InChIKey of (5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile?
The InChIKey is QSABRSILMZPNSD-HGUVVFTRSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c1-12-10-26(11-23)20-18(12)27(20)21(28)19-25-9-17(30-19)15-6-7-24-8-16(15)29-14-4-2-13(22)3-5-14/h2-9,12,18,20H,10H2,1H3/t12?,18-,20?,27?/m1/s1.
What are the key properties of (5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile?
(5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile has a molecular weight of 421.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-4-methyl-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile is sourced from PubChem (CID 166843467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).