(2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide

C16H14N6OS — CID 135204741

IUPAC(2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1C#N)c1nc(-c2ccnc(C#N)c2)cs1
InChIInChI=1S/C16H14N6OS/c1-21(15(23)14-3-2-6-22(14)10-18)16-20-13(9-24-16)11-4-5-19-12(7-11)8-17/h4-5,7,9,14H,2-3,6H2,1H3/t14-/m0/s1
InChIKeyDCBBFYWGMDFIRP-AWEZNQCLSA-N
MW338.40 g/mol
LogP1.99
Rot. Bonds3

About (2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 135204741) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is (2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID135204741
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name(2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1C#N)c1nc(-c2ccnc(C#N)c2)cs1
InChIInChI=1S/C16H14N6OS/c1-21(15(23)14-3-2-6-22(14)10-18)16-20-13(9-24-16)11-4-5-19-12(7-11)8-17/h4-5,7,9,14H,2-3,6H2,1H3/t14-/m0/s1
InChIKeyDCBBFYWGMDFIRP-AWEZNQCLSA-N
XLogP1.99
TPSA96.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
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 (2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide (CID 135204741) is (2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1C#N)c1nc(-c2ccnc(C#N)c2)cs1.
What is the InChIKey of (2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is DCBBFYWGMDFIRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14N6OS/c1-21(15(23)14-3-2-6-22(14)10-18)16-20-13(9-24-16)11-4-5-19-12(7-11)8-17/h4-5,7,9,14H,2-3,6H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 338.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyano-N-[4-(2-cyano-4-pyridinyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135204741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).