2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine

C14H16N4OS — CID 79994606

IUPAC2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine
SMILESCc1ncsc1CN(C)Cc1nc2c(N)cccc2o1
InChIInChI=1S/C14H16N4OS/c1-9-12(20-8-16-9)6-18(2)7-13-17-14-10(15)4-3-5-11(14)19-13/h3-5,8H,6-7,15H2,1-2H3
InChIKeyDGMHOGQSQAAXFZ-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.81
Rot. Bonds4

About 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine

2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine (PubChem CID 79994606) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine
PubChem CID79994606
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine
SMILESCc1ncsc1CN(C)Cc1nc2c(N)cccc2o1
InChIInChI=1S/C14H16N4OS/c1-9-12(20-8-16-9)6-18(2)7-13-17-14-10(15)4-3-5-11(14)19-13/h3-5,8H,6-7,15H2,1-2H3
InChIKeyDGMHOGQSQAAXFZ-UHFFFAOYSA-N
XLogP2.81
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892726
2-[[ethyl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79994766
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine
CID 79999246
2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79995484
2-[[furan-3-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79996145
2-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79995285
2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 113475509
2-[[butan-2-yl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79996230
2-[[ethyl(propan-2-yl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79995073
2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine
CID 79994596
2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79996226
4-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]benzonitrile
CID 79999856

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine (CID 79994606) is 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine is Cc1ncsc1CN(C)Cc1nc2c(N)cccc2o1.
What is the InChIKey of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine?
The InChIKey is DGMHOGQSQAAXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-9-12(20-8-16-9)6-18(2)7-13-17-14-10(15)4-3-5-11(14)19-13/h3-5,8H,6-7,15H2,1-2H3.
What are the key properties of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine?
2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine has a molecular weight of 288.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79994606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).