5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine

C21H22F3N5O2 — CID 58688768

IUPAC5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine
SMILES[C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)cn1
InChIInChI=1S/C21H22F3N5O2/c1-4-6-15-17(8-7-16-19(15)31-28-20(16)21(22,23)24)30-10-5-9-29(3)18-13-26-14(11-25-2)12-27-18/h7-8,12-13H,4-6,9-11H2,1,3H3
InChIKeyPADRTVOARQPYQP-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.91
Rot. Bonds9

About 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine

5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine (PubChem CID 58688768) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine
PubChem CID58688768
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine
SMILES[C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)cn1
InChIInChI=1S/C21H22F3N5O2/c1-4-6-15-17(8-7-16-19(15)31-28-20(16)21(22,23)24)30-10-5-9-29(3)18-13-26-14(11-25-2)12-27-18/h7-8,12-13H,4-6,9-11H2,1,3H3
InChIKeyPADRTVOARQPYQP-UHFFFAOYSA-N
XLogP4.91
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11234584
4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile
CID 89343816
1,3-dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-2-ylurea
CID 11775281
1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
CID 11441945
2-[methyl-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]propanoic acid
CID 11374212
3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid
CID 10288584
2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid
CID 10173007
4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid
CID 11785202
5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylic acid
CID 69405284
5-chloro-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]cyclohexa-2,4-diene-1-carboxylic acid
CID 162583348
1-methyl-3-(4-methyl-2-pyridinyl)-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 11408326
sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide
CID 159471685

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine?
The IUPAC name of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine (CID 58688768) is 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine.
What is the SMILES notation for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine?
The canonical SMILES for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine is [C-]#[N+]Cc1cnc(N(C)CCCOc2ccc3c(C(F)(F)F)noc3c2CCC)cn1.
What is the InChIKey of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine?
The InChIKey is PADRTVOARQPYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-4-6-15-17(8-7-16-19(15)31-28-20(16)21(22,23)24)30-10-5-9-29(3)18-13-26-14(11-25-2)12-27-18/h7-8,12-13H,4-6,9-11H2,1,3H3.
What are the key properties of 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine?
5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine has a molecular weight of 433.43 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrazin-2-amine is sourced from PubChem (CID 58688768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).