(2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide

C17H19N4OS+ — CID 91522105

IUPAC(2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NCC#N)c1csc(-c2ccccc2)n1
InChIInChI=1S/C17H18N4OS/c1-13-6-5-11-21(13,17(22)19-10-9-18)15-12-23-16(20-15)14-7-3-2-4-8-14/h2-4,7-8,12-13H,5-6,10-11H2,1H3/p+1/t13-,21?/m1/s1
InChIKeyDKWNKZZPGFUSJB-ILRUXTBWSA-O
MW327.43 g/mol
LogP3.53
Rot. Bonds3

About (2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide

(2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 91522105) has the molecular formula C17H19N4OS+ and a molecular weight of 327.43 g/mol. Its IUPAC name is (2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide
PubChem CID91522105
Molecular FormulaC17H19N4OS+
Molecular Weight327.43 g/mol
Exact Mass327.13
IUPAC Name(2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NCC#N)c1csc(-c2ccccc2)n1
InChIInChI=1S/C17H18N4OS/c1-13-6-5-11-21(13,17(22)19-10-9-18)15-12-23-16(20-15)14-7-3-2-4-8-14/h2-4,7-8,12-13H,5-6,10-11H2,1H3/p+1/t13-,21?/m1/s1
InChIKeyDKWNKZZPGFUSJB-ILRUXTBWSA-O
XLogP3.53
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide (CID 91522105) is (2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)NCC#N)c1csc(-c2ccccc2)n1.
What is the InChIKey of (2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is DKWNKZZPGFUSJB-ILRUXTBWSA-O. The full InChI is InChI=1S/C17H18N4OS/c1-13-6-5-11-21(13,17(22)19-10-9-18)15-12-23-16(20-15)14-7-3-2-4-8-14/h2-4,7-8,12-13H,5-6,10-11H2,1H3/p+1/t13-,21?/m1/s1.
What are the key properties of (2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide?
(2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91522105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).