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

C18H21N4OS+ — CID 91504896

IUPAC(4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide
SMILESCC1C[C@H](C)C[N+]1(C(=O)NCC#N)c1csc(-c2ccccc2)n1
InChIInChI=1S/C18H20N4OS/c1-13-10-14(2)22(11-13,18(23)20-9-8-19)16-12-24-17(21-16)15-6-4-3-5-7-15/h3-7,12-14H,9-11H2,1-2H3/p+1/t13-,14?,22?/m0/s1
InChIKeyXIMRQAUOYGTSHE-QSLFRCLVSA-O
MW341.46 g/mol
LogP3.78
Rot. Bonds3

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

(4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 91504896) has the molecular formula C18H21N4OS+ and a molecular weight of 341.46 g/mol. Its IUPAC name is (4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide
PubChem CID91504896
Molecular FormulaC18H21N4OS+
Molecular Weight341.46 g/mol
Exact Mass341.14
IUPAC Name(4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide
SMILESCC1C[C@H](C)C[N+]1(C(=O)NCC#N)c1csc(-c2ccccc2)n1
InChIInChI=1S/C18H20N4OS/c1-13-10-14(2)22(11-13,18(23)20-9-8-19)16-12-24-17(21-16)15-6-4-3-5-7-15/h3-7,12-14H,9-11H2,1-2H3/p+1/t13-,14?,22?/m0/s1
InChIKeyXIMRQAUOYGTSHE-QSLFRCLVSA-O
XLogP3.78
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.78
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 (4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide (CID 91504896) is (4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide is CC1C[C@H](C)C[N+]1(C(=O)NCC#N)c1csc(-c2ccccc2)n1.
What is the InChIKey of (4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is XIMRQAUOYGTSHE-QSLFRCLVSA-O. The full InChI is InChI=1S/C18H20N4OS/c1-13-10-14(2)22(11-13,18(23)20-9-8-19)16-12-24-17(21-16)15-6-4-3-5-7-15/h3-7,12-14H,9-11H2,1-2H3/p+1/t13-,14?,22?/m0/s1.
What are the key properties of (4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide?
(4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91504896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).