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

C21H16FN5O2S — CID 167261399

IUPAC(1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC1[C@H]2C(CN1C#N)N2C(=O)c1ncc(-c2ccncc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C21H16FN5O2S/c1-12-19-16(10-26(12)11-23)27(19)21(28)20-25-9-18(30-20)15-6-7-24-8-17(15)29-14-4-2-13(22)3-5-14/h2-9,12,16,19H,10H2,1H3/t12?,16?,19-,27?/m0/s1
InChIKeyMNILNLHVESPLIZ-WJZUUCFVSA-N
MW421.46 g/mol
LogP3.51
Rot. Bonds4

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

(1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 167261399) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is (1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID167261399
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name(1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC1[C@H]2C(CN1C#N)N2C(=O)c1ncc(-c2ccncc2Oc2ccc(F)cc2)s1
InChIInChI=1S/C21H16FN5O2S/c1-12-19-16(10-26(12)11-23)27(19)21(28)20-25-9-18(30-20)15-6-7-24-8-17(15)29-14-4-2-13(22)3-5-14/h2-9,12,16,19H,10H2,1H3/t12?,16?,19-,27?/m0/s1
InChIKeyMNILNLHVESPLIZ-WJZUUCFVSA-N
XLogP3.51
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 ≤ 53.51
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 (1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile (CID 167261399) is (1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile is CC1[C@H]2C(CN1C#N)N2C(=O)c1ncc(-c2ccncc2Oc2ccc(F)cc2)s1.
What is the InChIKey of (1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is MNILNLHVESPLIZ-WJZUUCFVSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c1-12-19-16(10-26(12)11-23)27(19)21(28)20-25-9-18(30-20)15-6-7-24-8-17(15)29-14-4-2-13(22)3-5-14/h2-9,12,16,19H,10H2,1H3/t12?,16?,19-,27?/m0/s1.
What are the key properties of (1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile?
(1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 421.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-[5-[3-(4-fluorophenoxy)-4-pyridinyl]-1,3-thiazole-2-carbonyl]-2-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 167261399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).