2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine

C15H17N3OS — CID 79996148

IUPAC2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine
SMILESCC(c1cccs1)N(C)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C15H17N3OS/c1-10(14-4-3-7-20-14)18(2)9-15-17-12-6-5-11(16)8-13(12)19-15/h3-8,10H,9,16H2,1-2H3
InChIKeyFQBOTGJWZPRCRQ-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.66
Rot. Bonds4

About 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine

2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine (PubChem CID 79996148) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine
PubChem CID79996148
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine
SMILESCC(c1cccs1)N(C)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C15H17N3OS/c1-10(14-4-3-7-20-14)18(2)9-15-17-12-6-5-11(16)8-13(12)19-15/h3-8,10H,9,16H2,1-2H3
InChIKeyFQBOTGJWZPRCRQ-UHFFFAOYSA-N
XLogP3.66
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1,3-benzoxazol-6-amine
CID 590539
2-Thiophen-2-yl-benzooxazol-5-ylamine
CID 653654
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide
CID 71624116
(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71624246
(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[(2R)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71624247
(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71624482
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-oxopropyl)pyrrolidine-2-carboxamide
CID 71625895
(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide
CID 71625897
(2S,4R)-1-acetyl-4-(benzenesulfinyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71625898
(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 73347330
N-[3-(1,3-benzoxazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
CID 46925888
2-(Thiophen-2-yl)benzo[d]oxazole
CID 11401408

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine (CID 79996148) is 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine is CC(c1cccs1)N(C)Cc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine?
The InChIKey is FQBOTGJWZPRCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10(14-4-3-7-20-14)18(2)9-15-17-12-6-5-11(16)8-13(12)19-15/h3-8,10H,9,16H2,1-2H3.
What are the key properties of 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine?
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine has a molecular weight of 287.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79996148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).