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

C22H18N4O2S — CID 166843414

IUPAC(5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile
SMILESCC1CN(C#N)C2[C@@H]1N2C(=O)c1ncc(-c2ccccc2Oc2ccccc2)s1
InChIInChI=1S/C22H18N4O2S/c1-14-12-25(13-23)21-19(14)26(21)22(27)20-24-11-18(29-20)16-9-5-6-10-17(16)28-15-7-3-2-4-8-15/h2-11,14,19,21H,12H2,1H3/t14?,19-,21?,26?/m1/s1
InChIKeyLXHWXLGRLCHBPR-JAURKTSWSA-N
MW402.48 g/mol
LogP4.19
Rot. Bonds4

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

(5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile (PubChem CID 166843414) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is (5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile.

Molecular Properties

Compound Name(5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile
PubChem CID166843414
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name(5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile
SMILESCC1CN(C#N)C2[C@@H]1N2C(=O)c1ncc(-c2ccccc2Oc2ccccc2)s1
InChIInChI=1S/C22H18N4O2S/c1-14-12-25(13-23)21-19(14)26(21)22(27)20-24-11-18(29-20)16-9-5-6-10-17(16)28-15-7-3-2-4-8-15/h2-11,14,19,21H,12H2,1H3/t14?,19-,21?,26?/m1/s1
InChIKeyLXHWXLGRLCHBPR-JAURKTSWSA-N
XLogP4.19
TPSA69.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile?
The IUPAC name of (5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile (CID 166843414) is (5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile.
What is the SMILES notation for (5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile?
The canonical SMILES for (5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile is CC1CN(C#N)C2[C@@H]1N2C(=O)c1ncc(-c2ccccc2Oc2ccccc2)s1.
What is the InChIKey of (5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile?
The InChIKey is LXHWXLGRLCHBPR-JAURKTSWSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-14-12-25(13-23)21-19(14)26(21)22(27)20-24-11-18(29-20)16-9-5-6-10-17(16)28-15-7-3-2-4-8-15/h2-11,14,19,21H,12H2,1H3/t14?,19-,21?,26?/m1/s1.
What are the key properties of (5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile?
(5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile has a molecular weight of 402.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-methyl-6-[5-(2-phenoxyphenyl)-1,3-thiazole-2-carbonyl]-2,6-diazabicyclo[3.1.0]hexane-2-carbonitrile is sourced from PubChem (CID 166843414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).