1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C17H16N6OS — CID 118980994

IUPAC1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1[nH]nc2ccc(-c3cnc(NC(=O)C4CCN(C#N)C4)s3)cc12
InChIInChI=1S/C17H16N6OS/c1-10-13-6-11(2-3-14(13)22-21-10)15-7-19-17(25-15)20-16(24)12-4-5-23(8-12)9-18/h2-3,6-7,12H,4-5,8H2,1H3,(H,21,22)(H,19,20,24)
InChIKeyMSAKMUCRFRYYHK-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.74
Rot. Bonds3

About 1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118980994) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID118980994
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1[nH]nc2ccc(-c3cnc(NC(=O)C4CCN(C#N)C4)s3)cc12
InChIInChI=1S/C17H16N6OS/c1-10-13-6-11(2-3-14(13)22-21-10)15-7-19-17(25-15)20-16(24)12-4-5-23(8-12)9-18/h2-3,6-7,12H,4-5,8H2,1H3,(H,21,22)(H,19,20,24)
InChIKeyMSAKMUCRFRYYHK-UHFFFAOYSA-N
XLogP2.74
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 118980994) is 1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is Cc1[nH]nc2ccc(-c3cnc(NC(=O)C4CCN(C#N)C4)s3)cc12.
What is the InChIKey of 1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is MSAKMUCRFRYYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-10-13-6-11(2-3-14(13)22-21-10)15-7-19-17(25-15)20-16(24)12-4-5-23(8-12)9-18/h2-3,6-7,12H,4-5,8H2,1H3,(H,21,22)(H,19,20,24).
What are the key properties of 1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118980994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).