(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C18H20N4S — CID 8812532

IUPAC(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@H](C#N)/C=N/[C@H]2CCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C18H20N4S/c1-14-13-23-18(21-14)16(9-19)10-20-17-7-8-22(12-17)11-15-5-3-2-4-6-15/h2-6,10,13,16-17H,7-8,11-12H2,1H3/b20-10+/t16-,17+/m1/s1
InChIKeyKJLGRTOEHVWCLS-PKKHPNISSA-N
MW324.45 g/mol
LogP3.40
Rot. Bonds5

About (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8812532) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8812532
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@H](C#N)/C=N/[C@H]2CCN(Cc3ccccc3)C2)n1
InChIInChI=1S/C18H20N4S/c1-14-13-23-18(21-14)16(9-19)10-20-17-7-8-22(12-17)11-15-5-3-2-4-6-15/h2-6,10,13,16-17H,7-8,11-12H2,1H3/b20-10+/t16-,17+/m1/s1
InChIKeyKJLGRTOEHVWCLS-PKKHPNISSA-N
XLogP3.40
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8812532) is (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is Cc1csc([C@H](C#N)/C=N/[C@H]2CCN(Cc3ccccc3)C2)n1.
What is the InChIKey of (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is KJLGRTOEHVWCLS-PKKHPNISSA-N. The full InChI is InChI=1S/C18H20N4S/c1-14-13-23-18(21-14)16(9-19)10-20-17-7-8-22(12-17)11-15-5-3-2-4-6-15/h2-6,10,13,16-17H,7-8,11-12H2,1H3/b20-10+/t16-,17+/m1/s1.
What are the key properties of (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 324.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8812532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).