N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide

C19H18N6OS — CID 162690731

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide
SMILESCc1csc(-n2ncc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1
InChIInChI=1S/C19H18N6OS/c1-11-9-27-19(22-11)25-16-4-2-12(6-13(16)8-21-25)18(26)23-15-7-14-3-5-17(15)24(14)10-20/h2,4,6,8-9,14-15,17H,3,5,7H2,1H3,(H,23,26)/t14-,15+,17+/m0/s1
InChIKeyYVDQDTDKFKFCDZ-ZMSDIMECSA-N
MW378.46 g/mol
LogP2.61
Rot. Bonds3

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide (PubChem CID 162690731) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide
PubChem CID162690731
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide
SMILESCc1csc(-n2ncc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1
InChIInChI=1S/C19H18N6OS/c1-11-9-27-19(22-11)25-16-4-2-12(6-13(16)8-21-25)18(26)23-15-7-14-3-5-17(15)24(14)10-20/h2,4,6,8-9,14-15,17H,3,5,7H2,1H3,(H,23,26)/t14-,15+,17+/m0/s1
InChIKeyYVDQDTDKFKFCDZ-ZMSDIMECSA-N
XLogP2.61
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide (CID 162690731) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide is Cc1csc(-n2ncc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide?
The InChIKey is YVDQDTDKFKFCDZ-ZMSDIMECSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-11-9-27-19(22-11)25-16-4-2-12(6-13(16)8-21-25)18(26)23-15-7-14-3-5-17(15)24(14)10-20/h2,4,6,8-9,14-15,17H,3,5,7H2,1H3,(H,23,26)/t14-,15+,17+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)indazole-5-carboxamide is sourced from PubChem (CID 162690731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).