N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide

C16H16N4OS — CID 122590506

IUPACN-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CN(C#N)C[C@H]1NC(=O)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C16H16N4OS/c1-11-8-20(10-17)9-13(11)19-15(21)14-7-18-16(22-14)12-5-3-2-4-6-12/h2-7,11,13H,8-9H2,1H3,(H,19,21)/t11-,13-/m1/s1
InChIKeyWEGYNUFPKWBDSC-DGCLKSJQSA-N
MW312.40 g/mol
LogP2.34
Rot. Bonds3

About N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide

N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 122590506) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID122590506
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CN(C#N)C[C@H]1NC(=O)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C16H16N4OS/c1-11-8-20(10-17)9-13(11)19-15(21)14-7-18-16(22-14)12-5-3-2-4-6-12/h2-7,11,13H,8-9H2,1H3,(H,19,21)/t11-,13-/m1/s1
InChIKeyWEGYNUFPKWBDSC-DGCLKSJQSA-N
XLogP2.34
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide (CID 122590506) is N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide is C[C@@H]1CN(C#N)C[C@H]1NC(=O)c1cnc(-c2ccccc2)s1.
What is the InChIKey of N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is WEGYNUFPKWBDSC-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-11-8-20(10-17)9-13(11)19-15(21)14-7-18-16(22-14)12-5-3-2-4-6-12/h2-7,11,13H,8-9H2,1H3,(H,19,21)/t11-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide?
N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-cyano-4-methylpyrrolidin-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122590506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).