5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile

C14H11N3OS — CID 79553695

IUPAC5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile
SMILESCc1nc2cc(NCc3cc(C#N)cs3)ccc2o1
InChIInChI=1S/C14H11N3OS/c1-9-17-13-5-11(2-3-14(13)18-9)16-7-12-4-10(6-15)8-19-12/h2-5,8,16H,7H2,1H3
InChIKeyDBDXPAKHSUBMOK-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.68
Rot. Bonds3

About 5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile

5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 79553695) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile
PubChem CID79553695
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile
SMILESCc1nc2cc(NCc3cc(C#N)cs3)ccc2o1
InChIInChI=1S/C14H11N3OS/c1-9-17-13-5-11(2-3-14(13)18-9)16-7-12-4-10(6-15)8-19-12/h2-5,8,16H,7H2,1H3
InChIKeyDBDXPAKHSUBMOK-UHFFFAOYSA-N
XLogP3.68
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 28676136
2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile
CID 107936086
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 102831114
2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901
5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79606563
2-methyl-N-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-5-amine
CID 115212658
5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
CID 79613664
5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 115925174
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
6-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]pyridin-3-ol
CID 79775669
5-[(pyridin-3-ylamino)methyl]thiophene-3-carbonitrile
CID 79606035

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile (CID 79553695) is 5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile is Cc1nc2cc(NCc3cc(C#N)cs3)ccc2o1.
What is the InChIKey of 5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is DBDXPAKHSUBMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-9-17-13-5-11(2-3-14(13)18-9)16-7-12-4-10(6-15)8-19-12/h2-5,8,16H,7H2,1H3.
What are the key properties of 5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile?
5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 269.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).