4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile

C18H22N4OS — CID 135989840

IUPAC4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccnc(C#N)c2)S1)C1CCCCC1
InChIInChI=1S/C18H22N4OS/c1-12(13-6-4-3-5-7-13)21-17-22-16(23)18(2,24-17)14-8-9-20-15(10-14)11-19/h8-10,12-13H,3-7H2,1-2H3,(H,21,22,23)/t12-,18?/m0/s1
InChIKeyUTIRKVKHMQYLDU-RSXQAXDFSA-N
MW342.47 g/mol
LogP3.36
Rot. Bonds3

About 4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile

4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile (PubChem CID 135989840) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile
PubChem CID135989840
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccnc(C#N)c2)S1)C1CCCCC1
InChIInChI=1S/C18H22N4OS/c1-12(13-6-4-3-5-7-13)21-17-22-16(23)18(2,24-17)14-8-9-20-15(10-14)11-19/h8-10,12-13H,3-7H2,1-2H3,(H,21,22,23)/t12-,18?/m0/s1
InChIKeyUTIRKVKHMQYLDU-RSXQAXDFSA-N
XLogP3.36
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
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 4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile (CID 135989840) is 4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile is C[C@H](/N=C1/NC(=O)C(C)(c2ccnc(C#N)c2)S1)C1CCCCC1.
What is the InChIKey of 4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile?
The InChIKey is UTIRKVKHMQYLDU-RSXQAXDFSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-12(13-6-4-3-5-7-13)21-17-22-16(23)18(2,24-17)14-8-9-20-15(10-14)11-19/h8-10,12-13H,3-7H2,1-2H3,(H,21,22,23)/t12-,18?/m0/s1.
What are the key properties of 4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile?
4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile has a molecular weight of 342.47 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-cyclohexylethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 135989840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).