5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide

C21H18N6OS — CID 162481840

IUPAC5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2C[C@]2(NC(=O)c2ncc(-c3ccncc3Nc3ccccc3)s2)C1
InChIInChI=1S/C21H18N6OS/c22-13-27-11-14-8-21(14,12-27)26-19(28)20-24-10-18(29-20)16-6-7-23-9-17(16)25-15-4-2-1-3-5-15/h1-7,9-10,14,25H,8,11-12H2,(H,26,28)/t14?,21-/m0/s1
InChIKeyDLXCTRTYMGDDDM-YNNZGITBSA-N
MW402.48 g/mol
LogP3.23
Rot. Bonds5

About 5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide

5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide (PubChem CID 162481840) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide
PubChem CID162481840
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide
SMILESN#CN1CC2C[C@]2(NC(=O)c2ncc(-c3ccncc3Nc3ccccc3)s2)C1
InChIInChI=1S/C21H18N6OS/c22-13-27-11-14-8-21(14,12-27)26-19(28)20-24-10-18(29-20)16-6-7-23-9-17(16)25-15-4-2-1-3-5-15/h1-7,9-10,14,25H,8,11-12H2,(H,26,28)/t14?,21-/m0/s1
InChIKeyDLXCTRTYMGDDDM-YNNZGITBSA-N
XLogP3.23
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide (CID 162481840) is 5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide is N#CN1CC2C[C@]2(NC(=O)c2ncc(-c3ccncc3Nc3ccccc3)s2)C1.
What is the InChIKey of 5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is DLXCTRTYMGDDDM-YNNZGITBSA-N. The full InChI is InChI=1S/C21H18N6OS/c22-13-27-11-14-8-21(14,12-27)26-19(28)20-24-10-18(29-20)16-6-7-23-9-17(16)25-15-4-2-1-3-5-15/h1-7,9-10,14,25H,8,11-12H2,(H,26,28)/t14?,21-/m0/s1.
What are the key properties of 5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide?
5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 162481840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).