5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile

C12H13N3OS — CID 115675721

IUPAC5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile
SMILESCc1noc(C)c1CNCc1ccc(C#N)s1
InChIInChI=1S/C12H13N3OS/c1-8-12(9(2)16-15-8)7-14-6-11-4-3-10(5-13)17-11/h3-4,14H,6-7H2,1-2H3
InChIKeyLRUDDCBOPBWDRY-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.51
Rot. Bonds4

About 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile

5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile (PubChem CID 115675721) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile
PubChem CID115675721
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile
SMILESCc1noc(C)c1CNCc1ccc(C#N)s1
InChIInChI=1S/C12H13N3OS/c1-8-12(9(2)16-15-8)7-14-6-11-4-3-10(5-13)17-11/h3-4,14H,6-7H2,1-2H3
InChIKeyLRUDDCBOPBWDRY-UHFFFAOYSA-N
XLogP2.51
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675383
(3,5-dimethyl-1,2-oxazol-4-yl)methylcyanamide
CID 79242568
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 28780717
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103437907
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
5-[(2-hydroxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675303
5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675768
5-[(pyridin-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675324
5-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]thiophene-2-carbonitrile
CID 121379560
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(1H-pyrrol-2-yl)methanamine
CID 79235965
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4,4-dimethylpentanenitrile
CID 113240748
5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
CID 115675888

Frequently Asked Questions

What is the IUPAC name of 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile (CID 115675721) is 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile is Cc1noc(C)c1CNCc1ccc(C#N)s1.
What is the InChIKey of 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is LRUDDCBOPBWDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-12(9(2)16-15-8)7-14-6-11-4-3-10(5-13)17-11/h3-4,14H,6-7H2,1-2H3.
What are the key properties of 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile?
5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).