[4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide

C21H22N4OS — CID 134591203

IUPAC[4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide
SMILESC=C(NC#N)C(CC1CC(c2ccc(-c3ccc(C)nc3)cc2)=NO1)SC
InChIInChI=1S/C21H22N4OS/c1-14-4-5-18(12-23-14)16-6-8-17(9-7-16)20-10-19(26-25-20)11-21(27-3)15(2)24-13-22/h4-9,12,19,21,24H,2,10-11H2,1,3H3
InChIKeyPLDZKNQYJFEQDW-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.26
Rot. Bonds7

About [4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide

[4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide (PubChem CID 134591203) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is [4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide.

Molecular Properties

Compound Name[4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide
PubChem CID134591203
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name[4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide
SMILESC=C(NC#N)C(CC1CC(c2ccc(-c3ccc(C)nc3)cc2)=NO1)SC
InChIInChI=1S/C21H22N4OS/c1-14-4-5-18(12-23-14)16-6-8-17(9-7-16)20-10-19(26-25-20)11-21(27-3)15(2)24-13-22/h4-9,12,19,21,24H,2,10-11H2,1,3H3
InChIKeyPLDZKNQYJFEQDW-UHFFFAOYSA-N
XLogP4.26
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide?
The IUPAC name of [4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide (CID 134591203) is [4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide.
What is the SMILES notation for [4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide?
The canonical SMILES for [4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide is C=C(NC#N)C(CC1CC(c2ccc(-c3ccc(C)nc3)cc2)=NO1)SC.
What is the InChIKey of [4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide?
The InChIKey is PLDZKNQYJFEQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-4-5-18(12-23-14)16-6-8-17(9-7-16)20-10-19(26-25-20)11-21(27-3)15(2)24-13-22/h4-9,12,19,21,24H,2,10-11H2,1,3H3.
What are the key properties of [4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide?
[4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide has a molecular weight of 378.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(6-methyl-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-3-methylsulfanylbut-1-en-2-yl]cyanamide is sourced from PubChem (CID 134591203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).